(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol

C27H44O3 — CID 154089397

About (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol

(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol (PubChem CID 154089397) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol.

Molecular Properties

• Compound Name: (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
• PubChem CID: 154089397
• Molecular Formula: C27H44O3
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.33
• IUPAC Name: (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
• SMILES: C[C@H](CCC[C@H](C)C(O)(O)O)[C@H]1CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O3/c1-18(8-7-9-19(2)27(28,29)30)22-13-14-23-21-12-11-20-10-5-6-16-25(20,3)24(21)15-17-26(22,23)4/h11-12,18-19,22-24,28-30H,5-10,13-17H2,1-4H3/t18-,19+,22-,23+,24+,25+,26-/m1/s1
• InChIKey: BYKJMKQYVPSYFK-BDSVZTEVSA-N
• XLogP: 5.95
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol?

The IUPAC name of (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol (CID 154089397) is (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol.

What is the SMILES notation for (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol?

The canonical SMILES for (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol is C[C@H](CCC[C@H](C)C(O)(O)O)[C@H]1CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol?

The InChIKey is BYKJMKQYVPSYFK-BDSVZTEVSA-N. The full InChI is InChI=1S/C27H44O3/c1-18(8-7-9-19(2)27(28,29)30)22-13-14-23-21-12-11-20-10-5-6-16-25(20,3)24(21)15-17-26(22,23)4/h11-12,18-19,22-24,28-30H,5-10,13-17H2,1-4H3/t18-,19+,22-,23+,24+,25+,26-/m1/s1.

What are the key properties of (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol?

(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol has a molecular weight of 416.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol is sourced from PubChem (CID 154089397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).