(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H41FO2 — CID 145304043

About (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145304043) has the molecular formula C28H41FO2 and a molecular weight of 428.63 g/mol. Its IUPAC name is (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145304043
• Molecular Formula: C28H41FO2
• Molecular Weight: 428.63 g/mol
• Exact Mass: 428.31
• IUPAC Name: (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CCC(O)CC1CC[C@@H]1C2CCC2(C)C(C(O)CCc3ccc(F)cc3)CCC12
• InChI: InChI=1S/C28H41FO2/c1-27-15-13-21(30)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(31)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-26,30-31H,5-6,9-17H2,1-2H3/t19?,21?,22-,23?,24?,25?,26?,27?,28?/m0/s1
• InChIKey: COXGTMRBWBEVTL-FXSBHMCKSA-N
• XLogP: 6.14
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145304043) is (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1CC[C@@H]1C2CCC2(C)C(C(O)CCc3ccc(F)cc3)CCC12.

What is the InChIKey of (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is COXGTMRBWBEVTL-FXSBHMCKSA-N. The full InChI is InChI=1S/C28H41FO2/c1-27-15-13-21(30)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(31)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-26,30-31H,5-6,9-17H2,1-2H3/t19?,21?,22-,23?,24?,25?,26?,27?,28?/m0/s1.

What are the key properties of (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 428.63 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145304043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).