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

C27H46O2 — CID 22215415

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

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 22215415) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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: (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 22215415
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1CCC(C(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1
• InChI: InChI=1S/C27H46O2/c1-17-5-10-25(29-16-17)18(2)22-8-9-23-21-7-6-19-15-20(28)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-25,28H,5-16H2,1-4H3/t17?,18?,19?,20?,21-,22+,23-,24-,25?,26-,27+/m0/s1
• InChIKey: WIXFWTXCVUAGDJ-HDBGGLGNSA-N
• XLogP: 6.46
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 22215415) is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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 (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1CCC(C(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1.

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

The InChIKey is WIXFWTXCVUAGDJ-HDBGGLGNSA-N. The full InChI is InChI=1S/C27H46O2/c1-17-5-10-25(29-16-17)18(2)22-8-9-23-21-7-6-19-15-20(28)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-25,28H,5-16H2,1-4H3/t17?,18?,19?,20?,21-,22+,23-,24-,25?,26-,27+/m0/s1.

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

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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 402.66 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-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 22215415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).