(10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene

C27H42 — CID 139936810

About (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene

(10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139936810) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 139936810
• Molecular Formula: C27H42
• Molecular Weight: 366.63 g/mol
• Exact Mass: 366.33
• IUPAC Name: (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3
• InChI: InChI=1S/C27H42/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h9,14-15,20-21,23-24H,6-8,10-13,16-18H2,1-5H3/t20-,21?,23-,24-,26+,27-/m1/s1
• InChIKey: BBPQDHNPWAIHMC-AULMDIJNSA-N
• XLogP: 8.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.63
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 139936810) is (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3.

What is the InChIKey of (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is BBPQDHNPWAIHMC-AULMDIJNSA-N. The full InChI is InChI=1S/C27H42/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h9,14-15,20-21,23-24H,6-8,10-13,16-18H2,1-5H3/t20-,21?,23-,24-,26+,27-/m1/s1.

What are the key properties of (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?

(10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 366.63 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139936810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).