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

C35H67N3O4S — CID 138728741

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

6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid (PubChem CID 138728741) has the molecular formula C35H67N3O4S and a molecular weight of 626.01 g/mol. Its IUPAC name is 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid.

Molecular Properties

• Compound Name: 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid
• PubChem CID: 138728741
• Molecular Formula: C35H67N3O4S
• Molecular Weight: 626.01 g/mol
• Exact Mass: 625.49
• IUPAC Name: 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid
• SMILES: CC(C)C(CCC(C)(C)C1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)S(=O)(=O)O
• InChI: InChI=1S/C35H67N3O4S/c1-24(2)30(43(40,41)42)14-15-33(3,4)31-11-10-27-32-28(13-17-35(27,31)6)34(5)16-12-26(22-25(34)23-29(32)39)38-21-9-20-37-19-8-7-18-36/h24-32,37-39H,7-23,36H2,1-6H3,(H,40,41,42)/t25-,26+,27?,28?,29?,30?,31?,32?,34+,35+/m1/s1
• InChIKey: OQRHJLULAZPKHO-QETHVVJDSA-N
• XLogP: 6.01
• TPSA: 124.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid (CID 138728741) is 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid.

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

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

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

The InChIKey is OQRHJLULAZPKHO-QETHVVJDSA-N. The full InChI is InChI=1S/C35H67N3O4S/c1-24(2)30(43(40,41)42)14-15-33(3,4)31-11-10-27-32-28(13-17-35(27,31)6)34(5)16-12-26(22-25(34)23-29(32)39)38-21-9-20-37-19-8-7-18-36/h24-32,37-39H,7-23,36H2,1-6H3,(H,40,41,42)/t25-,26+,27?,28?,29?,30?,31?,32?,34+,35+/m1/s1.

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

6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid has a molecular weight of 626.01 g/mol, XLogP of 6.01, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dimethylheptane-3-sulfonic acid is sourced from PubChem (CID 138728741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).