(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H51FO — CID 15480065

About (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 15480065) has the molecular formula C30H51FO and a molecular weight of 446.74 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 15480065
• Molecular Formula: C30H51FO
• Molecular Weight: 446.74 g/mol
• Exact Mass: 446.39
• IUPAC Name: (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C[C@H](F)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H51FO/c1-19(2)10-9-11-20(3)23-18-25(31)30(8)22-12-13-24-27(4,5)26(32)15-16-28(24,6)21(22)14-17-29(23,30)7/h12,19-21,23-26,32H,9-11,13-18H2,1-8H3/t20-,21+,23-,24+,25+,26+,28-,29-,30-/m1/s1
• InChIKey: DIRJJJMZAYBRJP-CIRIJSMFSA-N
• XLogP: 8.36
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.74
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 15480065) is (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1C[C@H](F)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DIRJJJMZAYBRJP-CIRIJSMFSA-N. The full InChI is InChI=1S/C30H51FO/c1-19(2)10-9-11-20(3)23-18-25(31)30(8)22-12-13-24-27(4,5)26(32)15-16-28(24,6)21(22)14-17-29(23,30)7/h12,19-21,23-26,32H,9-11,13-18H2,1-8H3/t20-,21+,23-,24+,25+,26+,28-,29-,30-/m1/s1.

What are the key properties of (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 446.74 g/mol, XLogP of 8.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 15480065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).