(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H51FO2 — CID 169088710

About (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169088710) has the molecular formula C30H51FO2 and a molecular weight of 462.73 g/mol. Its IUPAC name is (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 169088710
• Molecular Formula: C30H51FO2
• Molecular Weight: 462.73 g/mol
• Exact Mass: 462.39
• IUPAC Name: (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(O)C(F)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C30H51FO2/c1-19(9-8-10-24(31)20(2)32)21-13-17-30(7)23-11-12-25-27(3,4)26(33)15-16-28(25,5)22(23)14-18-29(21,30)6/h19-21,24-26,32-33H,8-18H2,1-7H3/t19-,20?,21-,24?,25+,26+,28-,29-,30+/m1/s1
• InChIKey: FKPOEMIRRSQMIW-HMQGZNJTSA-N
• XLogP: 7.62
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.73
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
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 (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169088710) is (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(O)C(F)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FKPOEMIRRSQMIW-HMQGZNJTSA-N. The full InChI is InChI=1S/C30H51FO2/c1-19(9-8-10-24(31)20(2)32)21-13-17-30(7)23-11-12-25-27(3,4)26(33)15-16-28(25,5)22(23)14-18-29(21,30)6/h19-21,24-26,32-33H,8-18H2,1-7H3/t19-,20?,21-,24?,25+,26+,28-,29-,30+/m1/s1.

What are the key properties of (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 462.73 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169088710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).