(3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol

C30H56N2O — CID 138742658

About (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol

(3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol (PubChem CID 138742658) has the molecular formula C30H56N2O and a molecular weight of 460.79 g/mol. Its IUPAC name is (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol.

Molecular Properties

• Compound Name: (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol
• PubChem CID: 138742658
• Molecular Formula: C30H56N2O
• Molecular Weight: 460.79 g/mol
• Exact Mass: 460.44
• IUPAC Name: (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3C[C@@H](O)[C@H]4C[C@@H](NCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H56N2O/c1-20(2)8-6-9-21(3)24-10-11-25-23-19-28(33)27-18-22(32-17-7-16-31)12-14-30(27,5)26(23)13-15-29(24,25)4/h20-28,32-33H,6-19,31H2,1-5H3/t21-,22+,23?,24?,25?,26?,27-,28-,29-,30-/m1/s1
• InChIKey: XWOBMTRBBOSBHR-NGQMKZBRSA-N
• XLogP: 6.39
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol?

The IUPAC name of (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol (CID 138742658) is (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol.

What is the SMILES notation for (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol?

The canonical SMILES for (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol is CC(C)CCC[C@@H](C)C1CCC2C3C[C@@H](O)[C@H]4C[C@@H](NCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol?

The InChIKey is XWOBMTRBBOSBHR-NGQMKZBRSA-N. The full InChI is InChI=1S/C30H56N2O/c1-20(2)8-6-9-21(3)24-10-11-25-23-19-28(33)27-18-22(32-17-7-16-31)12-14-30(27,5)26(23)13-15-29(24,25)4/h20-28,32-33H,6-19,31H2,1-5H3/t21-,22+,23?,24?,25?,26?,27-,28-,29-,30-/m1/s1.

What are the key properties of (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol?

(3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol has a molecular weight of 460.79 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol is sourced from PubChem (CID 138742658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).