[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H60N4O7 — CID 177432161

About [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 177432161) has the molecular formula C36H60N4O7 and a molecular weight of 660.90 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 177432161
• Molecular Formula: C36H60N4O7
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.45
• IUPAC Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CON(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C36H60N4O7/c1-21(10-9-19-40(45-8)32-29(38-39-37)31(44)30(43)26(20-41)47-32)23-13-17-36(7)25-11-12-27-33(3,4)28(46-22(2)42)15-16-34(27,5)24(25)14-18-35(23,36)6/h21,23,26-32,41,43-44H,9-20H2,1-8H3/t21-,23-,26-,27+,28+,29-,30-,31-,32-,34-,35-,36+/m1/s1
• InChIKey: WJECNKJALKRIFV-USWBBNRMSA-N
• XLogP: 6.07
• TPSA: 157.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 177432161) is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CON(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is WJECNKJALKRIFV-USWBBNRMSA-N. The full InChI is InChI=1S/C36H60N4O7/c1-21(10-9-19-40(45-8)32-29(38-39-37)31(44)30(43)26(20-41)47-32)23-13-17-36(7)25-11-12-27-33(3,4)28(46-22(2)42)15-16-34(27,5)24(25)14-18-35(23,36)6/h21,23,26-32,41,43-44H,9-20H2,1-8H3/t21-,23-,26-,27+,28+,29-,30-,31-,32-,34-,35-,36+/m1/s1.

What are the key properties of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 660.90 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 177432161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).