234384
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7
8
14
9
22
2
1
8
7
12
15
23
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1
9
7
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37
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1
10
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38
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26
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255
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6.527
9.1469
3.732
2.8718
12.9603
13.3175
9.1251
9.1251
8.2591
7.3931
6.4831
10.0713
6.475
10.0713
8.2591
10.655
5.5396
7.3931
7.3771
8.2752
5.5562
9.1251
9.1251
10.382
4.6
6.4908
4.6084
5.043
6.043
11.3605
9.7142
11.6712
2.868
12.6497
2
13.9388
8.9985
8.1292
10.911
6.4783
9.8203
10.6087
8.6576
7.8606
11.1158
11.1158
6.9798
7.7781
5.9644
5.1663
8.5051
9.1251
9.7451
9.7451
9.1251
8.5051
10.5746
4.0648
7.1108
6.4956
5.8708
4.4038
3.9967
4.5048
4.735
5.5811
5.5072
6.355
6.5787
11.3811
11.9743
10.1756
9.3001
9.2527
11.6506
11.0574
1.6921
1.4619
2.3079
14.0667
14.5455
13.811
0.5956
-2.9359
-2.9568
-1.4534
3.6643
1.9695
-0.9044
0.0956
-1.4044
-0.9044
-1.4113
0.4003
-2.4529
-1.2092
0.5956
-0.4044
-3.0026
0.0956
-2.9737
-2.4459
-0.8472
-1.9044
1.0956
1.3508
-2.4601
-0.4113
-1.3751
-3.8705
-3.8667
1.557
2.0951
2.5076
-2.4534
2.7138
-2.9501
3.8705
-1.8237
-0.4794
0.5322
-3.3029
-1.776
-1.5184
1.0705
1.0705
-0.8191
0.0103
-3.4496
-3.4466
-0.3805
-0.3651
-1.9044
-2.5244
-1.9044
1.0956
1.7156
1.0956
1.9402
-2.147
-0.4161
0.2087
-0.4065
-0.7898
-1.4765
-3.5626
-4.4087
-4.1785
-4.1788
-4.4024
-3.5546
0.9374
1.4697
2.5092
2.5566
1.6811
3.1272
2.5949
-2.4119
-3.258
-3.4882
3.2639
3.9984
4.4772
6
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3
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
953
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000000000F14A0800202080000040008008090080000000000000000000100000000001200000002000004000000000189CCF0CF8000000000000000C000060000300001000008000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-bis(oxidanylidene)-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-7,11-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H46O6/c1-17(9-10-24(34)35-8)19-11-14-29(6)26-20(32)15-22-27(3,4)23(36-18(2)31)12-13-28(22,5)25(26)21(33)16-30(19,29)7/h17,19,22-23,25-26H,9-16H2,1-8H3/t17-,19-,22+,23+,25+,26-,28+,29+,30-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RRLQFRDSIPCQPW-NXGANATRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
502.329439
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H46O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
502.68264
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(CCC(=O)OC)C1CCC2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@H](CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
502.329439
36
9
9
0
0
0
0
0
1
9