(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C28H43F3O — CID 57260079

About (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57260079) has the molecular formula C28H43F3O and a molecular weight of 452.65 g/mol. Its IUPAC name is (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 57260079
• Molecular Formula: C28H43F3O
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.33
• IUPAC Name: (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CCC4=C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H43F3O/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(32,28(29,30)31)16-15-25(20,4)24(21)13-14-26(22,23)5/h17-19,22,24,32H,6-16H2,1-5H3/t19-,22-,24+,25+,26-,27+/m1/s1
• InChIKey: PEUHLURHXWNMKC-XMWYHQSJSA-N
• XLogP: 8.39
• 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	452.65
LogP ≤ 5	8.39
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,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57260079) is (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CCC4=C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is PEUHLURHXWNMKC-XMWYHQSJSA-N. The full InChI is InChI=1S/C28H43F3O/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(32,28(29,30)31)16-15-25(20,4)24(21)13-14-26(22,23)5/h17-19,22,24,32H,6-16H2,1-5H3/t19-,22-,24+,25+,26-,27+/m1/s1.

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

(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 452.65 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).