(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C27H40O — CID 10571850

IUPAC(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25+,26-,27+/m0/s1
InChIKeyMNMJPUHGVUDRCV-DOOCTISASA-N
MW380.62 g/mol
LogP6.47
Rot. Bonds4

About (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 10571850) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID10571850
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25+,26-,27+/m0/s1
InChIKeyMNMJPUHGVUDRCV-DOOCTISASA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 10571850) is (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4.
What is the InChIKey of (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is MNMJPUHGVUDRCV-DOOCTISASA-N. The full InChI is InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25+,26-,27+/m0/s1.
What are the key properties of (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 380.62 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10571850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).