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

C28H50O — CID 148919158

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

(8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 148919158) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol
• PubChem CID: 148919158
• Molecular Formula: C28H50O
• Molecular Weight: 402.71 g/mol
• Exact Mass: 402.39
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C(C)(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H50O/c1-19(2)10-9-11-20(3)25-27(5)17-15-23-22(24(27)18-28(25,6)29)14-13-21-12-7-8-16-26(21,23)4/h19-25,29H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25-,26+,27+,28?/m1/s1
• InChIKey: PKCSKEGHCQRSKD-MLVGEZORSA-N
• XLogP: 7.86
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.71
LogP ≤ 5	7.86
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)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol?

The IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol (CID 148919158) is (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol.

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

The canonical SMILES for (8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol is CC(C)CCC[C@@H](C)[C@H]1C(C)(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is PKCSKEGHCQRSKD-MLVGEZORSA-N. The full InChI is InChI=1S/C28H50O/c1-19(2)10-9-11-20(3)25-27(5)17-15-23-22(24(27)18-28(25,6)29)14-13-21-12-7-8-16-26(21,23)4/h19-25,29H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25-,26+,27+,28?/m1/s1.

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

(8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 402.71 g/mol, XLogP of 7.86, 5 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)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 148919158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).