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

C28H42O2 — CID 174483837

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

2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 174483837) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• PubChem CID: 174483837
• Molecular Formula: C28H42O2
• Molecular Weight: 410.64 g/mol
• Exact Mass: 410.32
• IUPAC Name: 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• SMILES: CC(CO)[C@H]1CC[C@H]2[C@@H]3CCC4CCC(Oc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H42O2/c1-19(18-29)24-13-14-25-23-12-10-20-9-11-22(30-21-7-5-4-6-8-21)17-28(20,3)26(23)15-16-27(24,25)2/h4-8,19-20,22-26,29H,9-18H2,1-3H3/t19?,20?,22?,23-,24+,25-,26-,27+,28-/m0/s1
• InChIKey: ZDGXQGHIBMHORK-MPTZZQPQSA-N
• XLogP: 6.72
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 174483837) is 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

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

The canonical SMILES for 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is CC(CO)[C@H]1CC[C@H]2[C@@H]3CCC4CCC(Oc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is ZDGXQGHIBMHORK-MPTZZQPQSA-N. The full InChI is InChI=1S/C28H42O2/c1-19(18-29)24-13-14-25-23-12-10-20-9-11-22(30-21-7-5-4-6-8-21)17-28(20,3)26(23)15-16-27(24,25)2/h4-8,19-20,22-26,29H,9-18H2,1-3H3/t19?,20?,22?,23-,24+,25-,26-,27+,28-/m0/s1.

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

2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 410.64 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 174483837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).