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

C29H39ClN2O3 — CID 163517533

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

2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163517533) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 163517533
• Molecular Formula: C29H39ClN2O3
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc5ccc(Cl)cc5n4)CC[C@@H]32)C1
• InChI: InChI=1S/C29H39ClN2O3/c1-27-12-13-29(34,35-3)15-19(27)5-7-21-22-8-9-24(28(22,2)11-10-23(21)27)26(33)17-32-16-18-4-6-20(30)14-25(18)31-32/h4,6,14,16,19,21-24,34H,5,7-13,15,17H2,1-3H3/t19-,21?,22-,23-,24+,27-,28-,29-/m0/s1
• InChIKey: DIAFSYZNNUAYGZ-VVANWKJISA-N
• XLogP: 6.25
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163517533) is 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc5ccc(Cl)cc5n4)CC[C@@H]32)C1.

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

The InChIKey is DIAFSYZNNUAYGZ-VVANWKJISA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-27-12-13-29(34,35-3)15-19(27)5-7-21-22-8-9-24(28(22,2)11-10-23(21)27)26(33)17-32-16-18-4-6-20(30)14-25(18)31-32/h4,6,14,16,19,21-24,34H,5,7-13,15,17H2,1-3H3/t19-,21?,22-,23-,24+,27-,28-,29-/m0/s1.

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

2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 499.10 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloroindazol-2-yl)-1-[(3S,5S,9S,10S,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163517533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).