CID 91309261

C31H40ClNO6 — CID 91309261

IUPAC—
SMILESC[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl.Cc1cccc(N)c1
InChIInChI=1S/C24H31ClO6.C7H9N/c1-13-6-16-19-17(25)8-14-7-15(26)4-5-21(14,2)20(19)18(27)9-22(16,3)24(13)23(30-12-31-24)10-28-11-29-23;1-6-3-2-4-7(8)5-6/h4-5,7,13,16-20,27H,6,8-12H2,1-3H3;2-5H,8H2,1H3/t13-,16+,17-,18+,19-,20+,21+,22+,23?,24-;/m1./s1
InChIKeyXNAIXOFFTVEUJB-GZQUODMVSA-N
MW558.12 g/mol
LogP4.75
Rot. Bonds

About CID 91309261

CID 91309261 (PubChem CID 91309261) has the molecular formula C31H40ClNO6 and a molecular weight of 558.12 g/mol.

Molecular Properties

Compound NameCID 91309261
PubChem CID91309261
Molecular FormulaC31H40ClNO6
Molecular Weight558.12 g/mol
Exact Mass557.25
IUPAC Name—
SMILESC[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl.Cc1cccc(N)c1
InChIInChI=1S/C24H31ClO6.C7H9N/c1-13-6-16-19-17(25)8-14-7-15(26)4-5-21(14,2)20(19)18(27)9-22(16,3)24(13)23(30-12-31-24)10-28-11-29-23;1-6-3-2-4-7(8)5-6/h4-5,7,13,16-20,27H,6,8-12H2,1-3H3;2-5H,8H2,1H3/t13-,16+,17-,18+,19-,20+,21+,22+,23?,24-;/m1./s1
InChIKeyXNAIXOFFTVEUJB-GZQUODMVSA-N
XLogP4.75
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 163786297
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
CID 99565693
CID 99565693
CID 131668048
CID 131668048
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
CID 91156427
CID 91156427
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
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CID 91001940
CID 91001940
[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 70616352
(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425
[(8S,9S,10R,13S,14S,17R)-7-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802364
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009

Frequently Asked Questions

What is the IUPAC name of CID 91309261?
The IUPAC name of CID 91309261 (CID 91309261) is not available.
What is the SMILES notation for CID 91309261?
The canonical SMILES for CID 91309261 is C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl.Cc1cccc(N)c1.
What is the InChIKey of CID 91309261?
The InChIKey is XNAIXOFFTVEUJB-GZQUODMVSA-N. The full InChI is InChI=1S/C24H31ClO6.C7H9N/c1-13-6-16-19-17(25)8-14-7-15(26)4-5-21(14,2)20(19)18(27)9-22(16,3)24(13)23(30-12-31-24)10-28-11-29-23;1-6-3-2-4-7(8)5-6/h4-5,7,13,16-20,27H,6,8-12H2,1-3H3;2-5H,8H2,1H3/t13-,16+,17-,18+,19-,20+,21+,22+,23?,24-;/m1./s1.
What are the key properties of CID 91309261?
CID 91309261 has a molecular weight of 558.12 g/mol, XLogP of 4.75, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91309261 is sourced from PubChem (CID 91309261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).