(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C26H39F3O2 — CID 171642727

About (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 171642727) has the molecular formula C26H39F3O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 171642727
• Molecular Formula: C26H39F3O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.29
• IUPAC Name: (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC#C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C(F)(F)F)CC[C@@H]32)C1
• InChI: InChI=1S/C26H39F3O2/c1-5-11-25(31)14-13-23(3)17(15-25)6-7-18-20-9-8-19(16(2)22(30)26(27,28)29)24(20,4)12-10-21(18)23/h16-22,30-31H,6-10,12-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,25+/m0/s1
• InChIKey: QKBUUHVWUGAXPQ-RCAUITAOSA-N
• XLogP: 5.96
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 171642727) is (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC#C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C(F)(F)F)CC[C@@H]32)C1.

What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is QKBUUHVWUGAXPQ-RCAUITAOSA-N. The full InChI is InChI=1S/C26H39F3O2/c1-5-11-25(31)14-13-23(3)17(15-25)6-7-18-20-9-8-19(16(2)22(30)26(27,28)29)24(20,4)12-10-21(18)23/h16-22,30-31H,6-10,12-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,25+/m0/s1.

What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 440.59 g/mol, XLogP of 5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 171642727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).