(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C31H58N2O — CID 134255518

About (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 134255518) has the molecular formula C31H58N2O and a molecular weight of 474.82 g/mol. Its IUPAC name is (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 134255518
• Molecular Formula: C31H58N2O
• Molecular Weight: 474.82 g/mol
• Exact Mass: 474.45
• IUPAC Name: (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3C(O)C[C@H]4C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H58N2O/c1-21(2)9-8-10-22(3)25-11-12-26-29-27(14-16-31(25,26)5)30(4)15-13-24(33-18-7-6-17-32)19-23(30)20-28(29)34/h21-29,33-34H,6-20,32H2,1-5H3/t22-,23-,24+,25?,26?,27?,28?,29?,30+,31-/m1/s1
• InChIKey: JVCBAMPXTGEWIA-XJBWVBOASA-N
• XLogP: 6.78
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.82
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 134255518) is (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

What is the SMILES notation for (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The canonical SMILES for (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@@H](C)C1CCC2C3C(O)C[C@H]4C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The InChIKey is JVCBAMPXTGEWIA-XJBWVBOASA-N. The full InChI is InChI=1S/C31H58N2O/c1-21(2)9-8-10-22(3)25-11-12-26-29-27(14-16-31(25,26)5)30(4)15-13-24(33-18-7-6-17-32)19-23(30)20-28(29)34/h21-29,33-34H,6-20,32H2,1-5H3/t22-,23-,24+,25?,26?,27?,28?,29?,30+,31-/m1/s1.

What are the key properties of (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 474.82 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 134255518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).