methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C31H46N6O6S — CID 11479164

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11479164) has the molecular formula C31H46N6O6S and a molecular weight of 630.81 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11479164
• Molecular Formula: C31H46N6O6S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.32
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NS(=O)(=O)c4ccccc4[N+](=O)[O-])C[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C
• InChI: InChI=1S/C31H46N6O6S/c1-18(9-12-28(38)43-4)21-10-11-22-29-23(17-27(32)31(21,22)3)30(2)14-13-20(34-36-33)15-19(30)16-24(29)35-44(41,42)26-8-6-5-7-25(26)37(39)40/h5-8,18-24,27,29,35H,9-17,32H2,1-4H3/t18-,19+,20-,21-,22+,23+,24-,27+,29+,30+,31-/m1/s1
• InChIKey: GLSMHVNALUUQJV-OHKVETKESA-N
• XLogP: 5.72
• TPSA: 190.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11479164) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NS(=O)(=O)c4ccccc4[N+](=O)[O-])C[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C.

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

The InChIKey is GLSMHVNALUUQJV-OHKVETKESA-N. The full InChI is InChI=1S/C31H46N6O6S/c1-18(9-12-28(38)43-4)21-10-11-22-29-23(17-27(32)31(21,22)3)30(2)14-13-20(34-36-33)15-19(30)16-24(29)35-44(41,42)26-8-6-5-7-25(26)37(39)40/h5-8,18-24,27,29,35H,9-17,32H2,1-4H3/t18-,19+,20-,21-,22+,23+,24-,27+,29+,30+,31-/m1/s1.

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

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 630.81 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-amino-3-azido-10,13-dimethyl-7-[(2-nitrophenyl)sulfonylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11479164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).