(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol

C30H52O4 — CID 15736409

About (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol

(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol (PubChem CID 15736409) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol.

Molecular Properties

• Compound Name: (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol
• PubChem CID: 15736409
• Molecular Formula: C30H52O4
• Molecular Weight: 476.74 g/mol
• Exact Mass: 476.39
• IUPAC Name: (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol
• SMILES: CCCCC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H52O4/c1-6-7-15-27(2,33)16-14-26(32)30(5,34)25-11-10-23-22-9-8-20-19-21(31)12-17-28(20,3)24(22)13-18-29(23,25)4/h8,21-26,31-34H,6-7,9-19H2,1-5H3/t21-,22-,23-,24-,25-,26+,27?,28-,29-,30+/m0/s1
• InChIKey: HQYWUZAVLDFDLR-XSEAVVPDSA-N
• XLogP: 5.76
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol?

The IUPAC name of (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol (CID 15736409) is (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol.

What is the SMILES notation for (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol?

The canonical SMILES for (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol is CCCCC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol?

The InChIKey is HQYWUZAVLDFDLR-XSEAVVPDSA-N. The full InChI is InChI=1S/C30H52O4/c1-6-7-15-27(2,33)16-14-26(32)30(5,34)25-11-10-23-22-9-8-20-19-21(31)12-17-28(20,3)24(22)13-18-29(23,25)4/h8,21-26,31-34H,6-7,9-19H2,1-5H3/t21-,22-,23-,24-,25-,26+,27?,28-,29-,30+/m0/s1.

What are the key properties of (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol?

(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol has a molecular weight of 476.74 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol is sourced from PubChem (CID 15736409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).