(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid

C38H71N3O3 — CID 167617723

About (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid

(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid (PubChem CID 167617723) has the molecular formula C38H71N3O3 and a molecular weight of 618.00 g/mol. Its IUPAC name is (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid
• PubChem CID: 167617723
• Molecular Formula: C38H71N3O3
• Molecular Weight: 618.00 g/mol
• Exact Mass: 617.55
• IUPAC Name: (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid
• SMILES: CC(CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C)C(=O)O
• InChI: InChI=1S/C38H71N3O3/c1-27(13-11-14-28(2)36(43)44)31-15-16-32-35-33(18-20-38(31,32)4)37(3)19-17-30(25-29(37)26-34(35)42)41-24-12-23-40-22-10-8-6-5-7-9-21-39/h27-35,40-42H,5-26,39H2,1-4H3,(H,43,44)/t27-,28?,29-,30+,31-,32?,33?,34?,35?,37+,38-/m1/s1
• InChIKey: KQVUVTVYKFKOSO-WZTBATPQSA-N
• XLogP: 7.38
• TPSA: 107.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.00
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
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 (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid?

The IUPAC name of (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid (CID 167617723) is (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid.

What is the SMILES notation for (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid?

The canonical SMILES for (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid is CC(CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C)C(=O)O.

What is the InChIKey of (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid?

The InChIKey is KQVUVTVYKFKOSO-WZTBATPQSA-N. The full InChI is InChI=1S/C38H71N3O3/c1-27(13-11-14-28(2)36(43)44)31-15-16-32-35-33(18-20-38(31,32)4)37(3)19-17-30(25-29(37)26-34(35)42)41-24-12-23-40-22-10-8-6-5-7-9-21-39/h27-35,40-42H,5-26,39H2,1-4H3,(H,43,44)/t27-,28?,29-,30+,31-,32?,33?,34?,35?,37+,38-/m1/s1.

What are the key properties of (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid?

(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid has a molecular weight of 618.00 g/mol, XLogP of 7.38, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)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-methylheptanoic acid is sourced from PubChem (CID 167617723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).