(3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol

C38H73N3O — CID 157155494

About (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol

(3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol (PubChem CID 157155494) has the molecular formula C38H73N3O and a molecular weight of 588.02 g/mol. Its IUPAC name is (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol.

Molecular Properties

• Compound Name: (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol
• PubChem CID: 157155494
• Molecular Formula: C38H73N3O
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.58
• IUPAC Name: (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](NCCCCCCCCNCCCN)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H73N3O/c1-28(2)14-12-15-29(3)32-16-17-33-31-27-36(41-25-11-9-7-6-8-10-23-40-24-13-22-39)35-26-30(42)18-20-38(35,5)34(31)19-21-37(32,33)4/h28-36,40-42H,6-27,39H2,1-5H3/t29-,30+,31?,32-,33?,34?,35?,36-,37-,38-/m1/s1
• InChIKey: ALTHEZNHPBETHX-CQWLLKEHSA-N
• XLogP: 8.32
• TPSA: 70.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.02
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol?

The IUPAC name of (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol (CID 157155494) is (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol.

What is the SMILES notation for (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol?

The canonical SMILES for (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](NCCCCCCCCNCCCN)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol?

The InChIKey is ALTHEZNHPBETHX-CQWLLKEHSA-N. The full InChI is InChI=1S/C38H73N3O/c1-28(2)14-12-15-29(3)32-16-17-33-31-27-36(41-25-11-9-7-6-8-10-23-40-24-13-22-39)35-26-30(42)18-20-38(35,5)34(31)19-21-37(32,33)4/h28-36,40-42H,6-27,39H2,1-5H3/t29-,30+,31?,32-,33?,34?,35?,36-,37-,38-/m1/s1.

What are the key properties of (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol?

(3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol has a molecular weight of 588.02 g/mol, XLogP of 8.32, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-ol is sourced from PubChem (CID 157155494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).