2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid

C38H70N4O4S — CID 156897265

About 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid

2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid (PubChem CID 156897265) has the molecular formula C38H70N4O4S and a molecular weight of 679.07 g/mol. Its IUPAC name is 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid
• PubChem CID: 156897265
• Molecular Formula: C38H70N4O4S
• Molecular Weight: 679.07 g/mol
• Exact Mass: 678.51
• IUPAC Name: 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid
• SMILES: CC(CSCC(N)C(=O)O)C(=O)CCC(C)(C)C1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H70N4O4S/c1-25(23-47-24-30(40)35(45)46)31(43)13-14-36(2,3)33-10-9-28-34-29(12-16-38(28,33)5)37(4)15-11-27(21-26(37)22-32(34)44)42-20-8-19-41-18-7-6-17-39/h25-30,32-34,41-42,44H,6-24,39-40H2,1-5H3,(H,45,46)/t25?,26-,27+,28?,29?,30?,32?,33?,34?,37+,38+/m1/s1
• InChIKey: WQCSATKJKVNOIB-NGLRKQMPSA-N
• XLogP: 5.45
• TPSA: 150.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid (CID 156897265) is 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid is CC(CSCC(N)C(=O)O)C(=O)CCC(C)(C)C1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid?

The InChIKey is WQCSATKJKVNOIB-NGLRKQMPSA-N. The full InChI is InChI=1S/C38H70N4O4S/c1-25(23-47-24-30(40)35(45)46)31(43)13-14-36(2,3)33-10-9-28-34-29(12-16-38(28,33)5)37(4)15-11-27(21-26(37)22-32(34)44)42-20-8-19-41-18-7-6-17-39/h25-30,32-34,41-42,44H,6-24,39-40H2,1-5H3,(H,45,46)/t25?,26-,27+,28?,29?,30?,32?,33?,34?,37+,38+/m1/s1.

What are the key properties of 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid?

2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid has a molecular weight of 679.07 g/mol, XLogP of 5.45, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[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-dimethyl-3-oxoheptyl]sulfanylpropanoic acid is sourced from PubChem (CID 156897265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).