[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

C37H55N5O5 — CID 102199874

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 102199874) has the molecular formula C37H55N5O5 and a molecular weight of 649.88 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• PubChem CID: 102199874
• Molecular Formula: C37H55N5O5
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.42
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H55N5O5/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-22-26(16-18-36(25,4)30(27)17-19-37(28,29)5)46-35(43)39-21-7-20-38-31-14-15-32(42(44)45)34-33(31)40-47-41-34/h10,14-15,23-24,26-30,38H,6-9,11-13,16-22H2,1-5H3,(H,39,43)/t24-,26+,27+,28-,29+,30+,36+,37-/m1/s1
• InChIKey: FDSDCLZNHUTJJT-GTXOTYDSSA-N
• XLogP: 9.07
• TPSA: 132.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 102199874) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The InChIKey is FDSDCLZNHUTJJT-GTXOTYDSSA-N. The full InChI is InChI=1S/C37H55N5O5/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-22-26(16-18-36(25,4)30(27)17-19-37(28,29)5)46-35(43)39-21-7-20-38-31-14-15-32(42(44)45)34-33(31)40-47-41-34/h10,14-15,23-24,26-30,38H,6-9,11-13,16-22H2,1-5H3,(H,39,43)/t24-,26+,27+,28-,29+,30+,36+,37-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 649.88 g/mol, XLogP of 9.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 102199874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).