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

C29H43N3O2 — CID 147385751

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

(3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 147385751) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 147385751
• Molecular Formula: C29H43N3O2
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.34
• IUPAC Name: (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: Cc1ccc2nnn(CC(O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1
• InChI: InChI=1S/C29H43N3O2/c1-18-5-10-24-25(15-18)32(31-30-24)17-26(33)23-9-8-21-20-7-6-19-16-27(2,34)13-14-28(19,3)22(20)11-12-29(21,23)4/h5,10,15,19-23,26,33-34H,6-9,11-14,16-17H2,1-4H3/t19-,20+,21+,22+,23-,26?,27-,28+,29+/m1/s1
• InChIKey: DLWBEVHRJUBIPB-BRHQBOFVSA-N
• XLogP: 5.51
• TPSA: 71.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 147385751) is (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is Cc1ccc2nnn(CC(O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1.

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

The InChIKey is DLWBEVHRJUBIPB-BRHQBOFVSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-18-5-10-24-25(15-18)32(31-30-24)17-26(33)23-9-8-21-20-7-6-19-16-27(2,34)13-14-28(19,3)22(20)11-12-29(21,23)4/h5,10,15,19-23,26,33-34H,6-9,11-14,16-17H2,1-4H3/t19-,20+,21+,22+,23-,26?,27-,28+,29+/m1/s1.

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

(3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 465.68 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,13S,14S,17S)-17-[1-hydroxy-2-(6-methylbenzotriazol-1-yl)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 147385751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).