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

C27H46O3 — CID 14017143

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

(3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 14017143) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 14017143
• Molecular Formula: C27H46O3
• Molecular Weight: 418.66 g/mol
• Exact Mass: 418.34
• IUPAC Name: (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OO)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1
• InChIKey: ZBPNFHYFNDMGAR-MEAJOKFQSA-N
• XLogP: 6.86
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.66
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 14017143) is (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OO)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is ZBPNFHYFNDMGAR-MEAJOKFQSA-N. The full InChI is InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1.

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

(3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 418.66 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14017143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).