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

C29H41N3O3 — CID 121292055

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

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone (PubChem CID 121292055) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone
• PubChem CID: 121292055
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone
• SMILES: COc1cccc2nnn(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)c12
• InChI: InChI=1S/C29H41N3O3/c1-27(34)14-15-28(2)18(16-27)8-9-19-20-10-11-22(29(20,3)13-12-21(19)28)24(33)17-32-26-23(30-31-32)6-5-7-25(26)35-4/h5-7,18-22,34H,8-17H2,1-4H3/t18-,19-,20-,21-,22+,27+,28-,29-/m0/s1
• InChIKey: YCHBSKHISRVVGO-RYYSEAFRSA-N
• XLogP: 5.42
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone (CID 121292055) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone is COc1cccc2nnn(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)c12.

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

The InChIKey is YCHBSKHISRVVGO-RYYSEAFRSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-27(34)14-15-28(2)18(16-27)8-9-19-20-10-11-22(29(20,3)13-12-21(19)28)24(33)17-32-26-23(30-31-32)6-5-7-25(26)35-4/h5-7,18-22,34H,8-17H2,1-4H3/t18-,19-,20-,21-,22+,27+,28-,29-/m0/s1.

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

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone has a molecular weight of 479.67 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-methoxybenzotriazol-1-yl)ethanone is sourced from PubChem (CID 121292055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).