(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

C33H51N5O4 — CID 71529666

About (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine (PubChem CID 71529666) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
• PubChem CID: 71529666
• Molecular Formula: C33H51N5O4
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.39
• IUPAC Name: (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N/O)[C@](C)(CCCN(C)c4ccc([N+](=O)[O-])c5nonc45)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H51N5O4/c1-21(2)9-7-10-22(3)24-12-13-25-23-11-16-29(34-39)33(5,26(23)17-19-32(24,25)4)18-8-20-37(6)27-14-15-28(38(40)41)31-30(27)35-42-36-31/h14-15,21-26,39H,7-13,16-20H2,1-6H3/b34-29-/t22-,23+,24-,25+,26+,32-,33-/m1/s1
• InChIKey: XMOFBEUVHMCERO-OWTBRPBYSA-N
• XLogP: 8.50
• TPSA: 117.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?

The IUPAC name of (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine (CID 71529666) is (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine.

What is the SMILES notation for (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?

The canonical SMILES for (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N/O)[C@](C)(CCCN(C)c4ccc([N+](=O)[O-])c5nonc45)[C@H]3CC[C@]12C.

What is the InChIKey of (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?

The InChIKey is XMOFBEUVHMCERO-OWTBRPBYSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-21(2)9-7-10-22(3)24-12-13-25-23-11-16-29(34-39)33(5,26(23)17-19-32(24,25)4)18-8-20-37(6)27-14-15-28(38(40)41)31-30(27)35-42-36-31/h14-15,21-26,39H,7-13,16-20H2,1-6H3/b34-29-/t22-,23+,24-,25+,26+,32-,33-/m1/s1.

What are the key properties of (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?

(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine has a molecular weight of 581.80 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine is sourced from PubChem (CID 71529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).