(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H38O2 — CID 143147661

About (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 143147661) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 143147661
• Molecular Formula: C28H38O2
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.29
• IUPAC Name: (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CC1(c2cc3c(cc2O)CCC2C3CC[C@]3(C)C(=O)CCC23)CC2CCCC(C2)C1
• InChI: InChI=1S/C28H38O2/c1-27(15-17-4-3-5-18(12-17)16-27)24-14-22-19(13-25(24)29)6-7-21-20(22)10-11-28(2)23(21)8-9-26(28)30/h13-14,17-18,20-21,23,29H,3-12,15-16H2,1-2H3/t17?,18?,20?,21?,23?,27?,28-/m0/s1
• InChIKey: RJFSJRPLZZBCMG-ASLDFRGJSA-N
• XLogP: 6.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 143147661) is (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC1(c2cc3c(cc2O)CCC2C3CC[C@]3(C)C(=O)CCC23)CC2CCCC(C2)C1.

What is the InChIKey of (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is RJFSJRPLZZBCMG-ASLDFRGJSA-N. The full InChI is InChI=1S/C28H38O2/c1-27(15-17-4-3-5-18(12-17)16-27)24-14-22-19(13-25(24)29)6-7-21-20(22)10-11-28(2)23(21)8-9-26(28)30/h13-14,17-18,20-21,23,29H,3-12,15-16H2,1-2H3/t17?,18?,20?,21?,23?,27?,28-/m0/s1.

What are the key properties of (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 406.61 g/mol, XLogP of 6.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 143147661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).