[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate

C36H67N3O2 — CID 24882950

About [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate

[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate (PubChem CID 24882950) has the molecular formula C36H67N3O2 and a molecular weight of 573.95 g/mol. Its IUPAC name is [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate
• PubChem CID: 24882950
• Molecular Formula: C36H67N3O2
• Molecular Weight: 573.95 g/mol
• Exact Mass: 573.52
• IUPAC Name: [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](NCCCNCCCCN)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
• InChI: InChI=1S/C36H67N3O2/c1-25(2)11-9-12-26(3)30-13-14-31-34-32(16-18-36(30,31)6)35(5)17-15-29(41-27(4)40)23-28(35)24-33(34)39-22-10-21-38-20-8-7-19-37/h25-26,28-34,38-39H,7-24,37H2,1-6H3/t26-,28-,29+,30-,31+,32+,33-,34+,35+,36-/m1/s1
• InChIKey: FVJSFIYSVANLIU-BQKFYODKSA-N
• XLogP: 7.33
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate?

The IUPAC name of [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate (CID 24882950) is [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate.

What is the SMILES notation for [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate?

The canonical SMILES for [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](NCCCNCCCCN)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.

What is the InChIKey of [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate?

The InChIKey is FVJSFIYSVANLIU-BQKFYODKSA-N. The full InChI is InChI=1S/C36H67N3O2/c1-25(2)11-9-12-26(3)30-13-14-31-34-32(16-18-36(30,31)6)35(5)17-15-29(41-27(4)40)23-28(35)24-33(34)39-22-10-21-38-20-8-7-19-37/h25-26,28-34,38-39H,7-24,37H2,1-6H3/t26-,28-,29+,30-,31+,32+,33-,34+,35+,36-/m1/s1.

What are the key properties of [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate?

[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate has a molecular weight of 573.95 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-3-yl] acetate is sourced from PubChem (CID 24882950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).