(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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

C30H52O2 — CID 167252007

About (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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

(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 167252007) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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: (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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: 167252007
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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: CC1(C)CCC(CC(O)C[C@H]2CCC3C4CCC5C[C@@H](O)CCC5(C)C4CCC32C)CC1
• InChI: InChI=1S/C30H52O2/c1-28(2)13-9-20(10-14-28)17-24(32)19-22-6-8-26-25-7-5-21-18-23(31)11-15-29(21,3)27(25)12-16-30(22,26)4/h20-27,31-32H,5-19H2,1-4H3/t21?,22-,23+,24?,25?,26?,27?,29?,30?/m1/s1
• InChIKey: AGFXHKFEQDUILZ-YECAGFRRSA-N
• XLogP: 7.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 167252007) is (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 CC1(C)CCC(CC(O)C[C@H]2CCC3C4CCC5C[C@@H](O)CCC5(C)C4CCC32C)CC1.

What is the InChIKey of (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 AGFXHKFEQDUILZ-YECAGFRRSA-N. The full InChI is InChI=1S/C30H52O2/c1-28(2)13-9-20(10-14-28)17-24(32)19-22-6-8-26-25-7-5-21-18-23(31)11-15-29(21,3)27(25)12-16-30(22,26)4/h20-27,31-32H,5-19H2,1-4H3/t21?,22-,23+,24?,25?,26?,27?,29?,30?/m1/s1.

What are the key properties of (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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?

(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 444.74 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-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 167252007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).