(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

C32H62N4O — CID 56669917

About (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 56669917) has the molecular formula C32H62N4O and a molecular weight of 518.88 g/mol. Its IUPAC name is (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• PubChem CID: 56669917
• Molecular Formula: C32H62N4O
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.49
• IUPAC Name: (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• SMILES: C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H62N4O/c1-24(23-37)28-10-11-29-27-9-8-25-22-26(12-14-31(25,2)30(27)13-15-32(28,29)3)36-21-7-20-35-18-5-4-17-34-19-6-16-33/h24-30,34-37H,4-23,33H2,1-3H3/t24-,25-,26+,27+,28-,29+,30+,31+,32-/m1/s1
• InChIKey: LTJWLCGUIGQSJF-HUYBVNGUSA-N
• XLogP: 4.93
• TPSA: 82.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	4.93
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 (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 56669917) is (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The InChIKey is LTJWLCGUIGQSJF-HUYBVNGUSA-N. The full InChI is InChI=1S/C32H62N4O/c1-24(23-37)28-10-11-29-27-9-8-25-22-26(12-14-31(25,2)30(27)13-15-32(28,29)3)36-21-7-20-35-18-5-4-17-34-19-6-16-33/h24-30,34-37H,4-23,33H2,1-3H3/t24-,25-,26+,27+,28-,29+,30+,31+,32-/m1/s1.

What are the key properties of (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 518.88 g/mol, XLogP of 4.93, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 56669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).