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X9Z4Wqf9BU

PubChem CID
11027929
Structure
X9Z4Wqf9BU_small.png
X9Z4Wqf9BU_3D_Structure.png
Molecular Formula
Synonyms
  • X9Z4WQF9BU
  • (5aR,6aS,7R,13S,14R,16R)-5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile
  • 182201-60-1
  • 5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (5aR,6aS,7R,13S,14R,16R)-
  • 7,13-Imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, 5,5a,6,6a,7,13,14,16-octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-, (5aR,6aS,7R,13S,14R,16R)-
Molecular Weight
539.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
X9Z4Wqf9BU.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,4R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C28H33N3O8/c1-13-6-15-7-16-18(9-29)31-17(22(30(16)3)20(15)25(23(13)36-5)37-11-35-4)8-28(34)21(19(31)10-32)26-24(38-12-39-26)14(2)27(28)33/h6,16-19,22,32,34H,7-8,10-12H2,1-5H3/t16-,17-,18-,19-,22-,28+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VFVFSWXXSOUGHC-SVDAUTMTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC2=C([C@@H]3[C@@H]4C[C@]5(C(=C6C(=C(C5=O)C)OCO6)[C@@H](N4[C@H]([C@H](C2)N3C)C#N)CO)O)C(=C1OC)OCOC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H33N3O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

182201-60-1

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
539.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
539.22676502 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
539.22676502 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
134 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1150
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Thieme References

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (5aR,6aS,7R,13S,14R,16R)-
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X9Z4WQF9BU
  2. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  3. PubChem
CONTENTS