4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C37H55N5O8 — CID 163154189

About 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163154189) has the molecular formula C37H55N5O8 and a molecular weight of 697.87 g/mol. Its IUPAC name is 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• PubChem CID: 163154189
• Molecular Formula: C37H55N5O8
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.41
• IUPAC Name: 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• SMILES: CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@H]1C(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C37H55N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39,41-42,46,48H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/t21-,22+,27+,28+,29+,30-,35+,36+,37+/m1/s1
• InChIKey: OLZANDPPZBDTLR-VESWDHSZSA-N
• XLogP: 4.14
• TPSA: 192.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The IUPAC name of 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163154189) is 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

What is the SMILES notation for 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The canonical SMILES for 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@H]1C(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The InChIKey is OLZANDPPZBDTLR-VESWDHSZSA-N. The full InChI is InChI=1S/C37H55N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39,41-42,46,48H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/t21-,22+,27+,28+,29+,30-,35+,36+,37+/m1/s1.

What are the key properties of 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 697.87 g/mol, XLogP of 4.14, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).