(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H43ClO2 — CID 22832167

IUPAC(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)C[C@H](O)[C@H](Cl)C(C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
InChIInChI=1S/C27H43ClO2/c1-16(2)14-24(30)25(28)17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h9,16-19,21,24-25,29-30H,6-8,10-15H2,1-5H3/t17?,18-,19-,21+,24-,25+,26-,27+/m0/s1
InChIKeyOBVYQQDUXGNCCA-OKHQCPRLSA-N
MW435.09 g/mol
LogP6.64
Rot. Bonds5

About (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 22832167) has the molecular formula C27H43ClO2 and a molecular weight of 435.09 g/mol. Its IUPAC name is (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID22832167
Molecular FormulaC27H43ClO2
Molecular Weight435.09 g/mol
Exact Mass434.30
IUPAC Name(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)C[C@H](O)[C@H](Cl)C(C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
InChIInChI=1S/C27H43ClO2/c1-16(2)14-24(30)25(28)17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h9,16-19,21,24-25,29-30H,6-8,10-15H2,1-5H3/t17?,18-,19-,21+,24-,25+,26-,27+/m0/s1
InChIKeyOBVYQQDUXGNCCA-OKHQCPRLSA-N
XLogP6.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.09
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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CID 141005131
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pent-3-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(10S,13R,17S)-17-[(1S)-1-(3,4-dimethylpent-2-enoxy)ethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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CID 57088689

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 22832167) is (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)C[C@H](O)[C@H](Cl)C(C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3.
What is the InChIKey of (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is OBVYQQDUXGNCCA-OKHQCPRLSA-N. The full InChI is InChI=1S/C27H43ClO2/c1-16(2)14-24(30)25(28)17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h9,16-19,21,24-25,29-30H,6-8,10-15H2,1-5H3/t17?,18-,19-,21+,24-,25+,26-,27+/m0/s1.
What are the key properties of (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 435.09 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22832167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).