(2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one

C29H41N3O2 — CID 121284360

About (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one

(2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one (PubChem CID 121284360) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one
• PubChem CID: 121284360
• Molecular Formula: C29H41N3O2
• Molecular Weight: 463.67 g/mol
• Exact Mass: 463.32
• IUPAC Name: (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one
• SMILES: C[C@@H](C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C)n1nnc2ccccc21
• InChI: InChI=1S/C29H41N3O2/c1-18(32-25-8-6-5-7-24(25)30-31-32)26(33)23-12-11-21-20-10-9-19-17-27(2,34)15-16-28(19,3)22(20)13-14-29(21,23)4/h5-8,18-23,34H,9-17H2,1-4H3/t18-,19+,20-,21-,22-,23+,27+,28-,29-/m0/s1
• InChIKey: SLWZSEYAVLVSQZ-VQMPPATBSA-N
• XLogP: 5.97
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one?

The IUPAC name of (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one (CID 121284360) is (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one.

What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one?

The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one is C[C@@H](C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C)n1nnc2ccccc21.

What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one?

The InChIKey is SLWZSEYAVLVSQZ-VQMPPATBSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-18(32-25-8-6-5-7-24(25)30-31-32)26(33)23-12-11-21-20-10-9-19-17-27(2,34)15-16-28(19,3)22(20)13-14-29(21,23)4/h5-8,18-23,34H,9-17H2,1-4H3/t18-,19+,20-,21-,22-,23+,27+,28-,29-/m0/s1.

What are the key properties of (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one?

(2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one has a molecular weight of 463.67 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,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]propan-1-one is sourced from PubChem (CID 121284360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).