[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C37H51N5O8 — CID 99649120

About [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99649120) has the molecular formula C37H51N5O8 and a molecular weight of 693.84 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 99649120
• Molecular Formula: C37H51N5O8
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.37
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H51N5O8/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/h8-9,11,18,21-22,27-30,35,39H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/b40-32+/t21-,22-,27+,28-,29+,30+,35+,36+,37+/m1/s1
• InChIKey: ZKFLIWXGUCCLTR-PVNMCGHXSA-N
• XLogP: 7.15
• TPSA: 183.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
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': '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,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 99649120) is [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is ZKFLIWXGUCCLTR-PVNMCGHXSA-N. The full InChI is InChI=1S/C37H51N5O8/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/h8-9,11,18,21-22,27-30,35,39H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/b40-32+/t21-,22-,27+,28-,29+,30+,35+,36+,37+/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 693.84 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99649120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).