9832912

-1

255

8.4692

4.6731

5.8711

4.139

2.5587

6.8711

5.005

5.8711

5.005

7.6031

4.268

6.7371

5.005

7.6031

8.4692

6.7371

3.3848

5.8711

8.4692

7.6031

6.7371

4.0831

3.2948

5.6619

5.8711

9.3352

7.6031

6.7371

2.3802

9.3352

10.2012

7.6031

10.2012

9.3352

10.2012

8.4692

11.0672

9.3352

10.2012

11.0672

4.139

3.6536

6.1265

6.525

6.001

5.005

8.0016

7.2046

9.2053

6.525

6.1265

3.4263

9.0061

8.1401

3.9968

6.2783

5.661

9.5472

9.9458

4.0314

6.9831

7.6031

8.2231

7.0472

2.1295

1.8131

2.6309

8.7982

10.5112

10.7381

9.8912

7.6031

10.8118

10.4132

9.8721

9.6643

8.4692

10.7572

11.6042

11.3772

9.9552

9.3352

8.7152

9.5812

10.2012

10.8212

11.3772

11.6042

10.7572

3.829

3.6021

4.449

-0.2874

-1.2874

5.2874

1.2126

3.2126

4.5004

2.2126

-2.2874

-2.7874

3.7126

-0.7874

4.3796

-0.2874

0.7126

2.7126

1.2126

0.7126

-1.2874

3.9369

4.2126

-2.2874

-2.7874

-2.2874

2.3573

2.9529

5.1844

2.2126

1.2126

-2.7874

-3.7874

3.7126

2.5486

2.2126

-3.7874

-2.2874

4.2126

2.7126

3.7126

4.2126

-4.2874

3.7126

2.2126

5.2126

-5.2874

-3.7874

-2.7874

4.967

-0.1798

-0.87

0.2876

1.8626

1.6875

0.2876

-0.7048

-1.3951

4.5555

-1.9774

-3.0974

1.7433

5.2504

5.8044

0.63

1.3202

3.8232

-3.7874

-4.4074

-3.7874

3.1757

3.1156

2.2979

1.9815

4.2315

2.5226

-4.0974

-2.8244

-1.9774

-1.7505

4.8326

3.6049

4.2952

4.5226

-4.5974

3.0926

1.6756

1.9026

2.7495

5.2126

5.8326

5.2126

-5.2874

-5.9074

-5.2874

-4.3244

-3.4774

-3.2505

-2.2505

-3.0974

-3.3244

Compound

Canonicalized

2021.10.14

Compound Complexity

E_COMPLEXITY

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

1340

Count

Hydrogen Bond Acceptor

E_NHACCEPTORS

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

Count

Hydrogen Bond Donor

E_NHDONORS

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

Count

Rotatable Bond

E_NROTBONDS

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

Fingerprint

SubStructure Keys

extended 2

E_SCREEN

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

00000371F07E3C00000000000000000000000000000120000000244880000000000040000000001E00040800000D5CA18002020800100600A80320F2080000000020000008080130000819141600210022500005E0000FB003CAECECCE80000000000000000000000000000000000000000000

IUPAC Name

Allowed

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-1,3-dimethylbut-1-enyl]-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-tetrahydropyran]-2-one

IUPAC Name

CAS-like Style

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]one

IUPAC Name

Markup

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

IUPAC Name

Preferred

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

IUPAC Name

Systematic

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-21,24-bis(oxidanyl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

IUPAC Name

Traditional

2.7.0

Lexichem TK

OpenEye Scientific Software

2021.10.14

(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-1,3-dimethylbut-1-enyl]-21,24-dihydroxy-5',11,13,22-tetramethyl-4'-methyloximino-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-tetrahydropyran]-2-one

InChI

Standard

1.0.6

InChI

iupac.org

2021.10.14

InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1

InChIKey

Standard

1.0.6

InChI

iupac.org

2021.10.14

YZBLFMPOMVTDJY-LSGXYNIPSA-N

Log P

XLogP3-AA

3.0

sioc-ccbg.ac.cn

2021.10.14

4.3

Mass

Exact

2.2

PubChem

ncbi.nlm.nih.gov

2021.10.14

639.37711765

Molecular Formula

2.2

PubChem

ncbi.nlm.nih.gov

2021.10.14

C37H53NO8

Molecular Weight

2.2

PubChem

ncbi.nlm.nih.gov

2021.10.14

639.8

SMILES

Canonical

2.3.0

OEChem

OpenEye Scientific Software

2021.10.14

CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C

SMILES

Isomeric

2.3.0

OEChem

OpenEye Scientific Software

2021.10.14

C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C

Topological

Polar Surface Area

E_TPSA

3.4.8.18

Cactvs

Xemistry GmbH

2021.10.14

116

Weight

MonoIsotopic

2.2

PubChem

ncbi.nlm.nih.gov

2021.10.14

639.37711765

-1