(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid

C28H44N2O6 — CID 87725564

About (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid

(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid (PubChem CID 87725564) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
• PubChem CID: 87725564
• Molecular Formula: C28H44N2O6
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.32
• IUPAC Name: (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
• SMILES: C[C@]12CC[C@H](CCCCCN)CC1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H40N2O2.C4H4O4/c1-23-11-9-16(6-4-3-5-13-25)14-20(23)21(26-28)15-17-18-7-8-22(27)24(18,2)12-10-19(17)23;5-3(6)1-2-4(7)8/h16-20,28H,3-15,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b26-21+;2-1+/t16-,17-,18-,19-,20?,23+,24-;/m0./s1
• InChIKey: UQRGEXDDDWWHOS-DFAVVHCNSA-N
• XLogP: 4.89
• TPSA: 150.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?

The IUPAC name of (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid (CID 87725564) is (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid.

What is the SMILES notation for (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?

The canonical SMILES for (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid is C[C@]12CC[C@H](CCCCCN)CC1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?

The InChIKey is UQRGEXDDDWWHOS-DFAVVHCNSA-N. The full InChI is InChI=1S/C24H40N2O2.C4H4O4/c1-23-11-9-16(6-4-3-5-13-25)14-20(23)21(26-28)15-17-18-7-8-22(27)24(18,2)12-10-19(17)23;5-3(6)1-2-4(7)8/h16-20,28H,3-15,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b26-21+;2-1+/t16-,17-,18-,19-,20?,23+,24-;/m0./s1.

What are the key properties of (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?

(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid has a molecular weight of 504.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 87725564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).