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

C30H46O2 — CID 70191755

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

cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 70191755) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 70191755
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OC1CCCCC1)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3
• InChI: InChI=1S/C30H46O2/c1-21(12-17-28(31)32-23-10-5-4-6-11-23)25-15-16-26-24-14-13-22-9-7-8-19-29(22,2)27(24)18-20-30(25,26)3/h15-16,21-23,25-26H,4-14,17-20H2,1-3H3/t21-,22?,25-,26-,29+,30-/m1/s1
• InChIKey: OUDASRBQOPYKPA-BPKDILFGSA-N
• XLogP: 8.17
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 70191755) is cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC1CCCCC1)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCCCC1CC3.

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

The InChIKey is OUDASRBQOPYKPA-BPKDILFGSA-N. The full InChI is InChI=1S/C30H46O2/c1-21(12-17-28(31)32-23-10-5-4-6-11-23)25-15-16-26-24-14-13-22-9-7-8-19-29(22,2)27(24)18-20-30(25,26)3/h15-16,21-23,25-26H,4-14,17-20H2,1-3H3/t21-,22?,25-,26-,29+,30-/m1/s1.

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

cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 438.70 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 70191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).