(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid

C37H68N4O5 — CID 170703495

About (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid

(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid (PubChem CID 170703495) has the molecular formula C37H68N4O5 and a molecular weight of 648.97 g/mol. Its IUPAC name is (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid
• PubChem CID: 170703495
• Molecular Formula: C37H68N4O5
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.52
• IUPAC Name: (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid
• SMILES: CC(C(=O)O)C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)C3CC(O)[C@@]21C
• InChI: InChI=1S/C37H68N4O5/c1-24(9-12-31(42)25(2)35(45)46)28-10-11-29-34-30(23-33(44)37(28,29)4)36(3)14-13-27(21-26(36)22-32(34)43)41-20-8-19-40-17-6-5-16-39-18-7-15-38/h24-30,32-34,39-41,43-44H,5-23,38H2,1-4H3,(H,45,46)/t24-,25?,26-,27+,28-,29?,30?,32?,33?,34?,36+,37-/m1/s1
• InChIKey: XRRXQKRDOMARIE-LJLRZNIISA-N
• XLogP: 3.95
• TPSA: 156.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid?

The IUPAC name of (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid (CID 170703495) is (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid.

What is the SMILES notation for (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid?

The canonical SMILES for (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid is CC(C(=O)O)C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)C3CC(O)[C@@]21C.

What is the InChIKey of (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid?

The InChIKey is XRRXQKRDOMARIE-LJLRZNIISA-N. The full InChI is InChI=1S/C37H68N4O5/c1-24(9-12-31(42)25(2)35(45)46)28-10-11-29-34-30(23-33(44)37(28,29)4)36(3)14-13-27(21-26(36)22-32(34)43)41-20-8-19-40-17-6-5-16-39-18-7-15-38/h24-30,32-34,39-41,43-44H,5-23,38H2,1-4H3,(H,45,46)/t24-,25?,26-,27+,28-,29?,30?,32?,33?,34?,36+,37-/m1/s1.

What are the key properties of (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid?

(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid has a molecular weight of 648.97 g/mol, XLogP of 3.95, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7,12-dihydroxy-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-methyl-3-oxoheptanoic acid is sourced from PubChem (CID 170703495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).