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

C29H52O — CID 172775555

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

(8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 172775555) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 172775555
• Molecular Formula: C29H52O
• Molecular Weight: 416.73 g/mol
• Exact Mass: 416.40
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: CCC(CC[C@@H](C)[C@H]1C(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)12-11-20(4)27-26(30)18-25-23-14-13-22-10-8-9-16-28(22,5)24(23)15-17-29(25,27)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22?,23-,24+,25+,26?,27+,28+,29+/m1/s1
• InChIKey: NNTKEVWSADSUNH-XYRLQUNPSA-N
• XLogP: 8.10
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 172775555) is (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

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

The canonical SMILES for (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol is CCC(CC[C@@H](C)[C@H]1C(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

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

The InChIKey is NNTKEVWSADSUNH-XYRLQUNPSA-N. The full InChI is InChI=1S/C29H52O/c1-7-21(19(2)3)12-11-20(4)27-26(30)18-25-23-14-13-22-10-8-9-16-28(22,5)24(23)15-17-29(25,27)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22?,23-,24+,25+,26?,27+,28+,29+/m1/s1.

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

(8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 416.73 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 172775555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).