(2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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

C31H59N3O4 — CID 90448127

About (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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 90448127) has the molecular formula C31H59N3O4 and a molecular weight of 537.83 g/mol. Its IUPAC name is (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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: 90448127
• Molecular Formula: C31H59N3O4
• Molecular Weight: 537.83 g/mol
• Exact Mass: 537.45
• IUPAC Name: (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C31H59N3O4/c1-21(20-35)24-7-8-25-29-26(19-28(31(24,25)3)38-16-6-13-34)30(2)10-9-23(36-14-4-11-32)17-22(30)18-27(29)37-15-5-12-33/h21-29,35H,4-20,32-34H2,1-3H3/t21-,22?,23-,24?,25+,26+,27?,28+,29?,30+,31?/m1/s1
• InChIKey: GRKRFAWNIZOMIZ-VAUAEYGFSA-N
• XLogP: 3.70
• TPSA: 125.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.83
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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 90448127) is (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)C12C.

What is the InChIKey of (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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 GRKRFAWNIZOMIZ-VAUAEYGFSA-N. The full InChI is InChI=1S/C31H59N3O4/c1-21(20-35)24-7-8-25-29-26(19-28(31(24,25)3)38-16-6-13-34)30(2)10-9-23(36-14-4-11-32)17-22(30)18-27(29)37-15-5-12-33/h21-29,35H,4-20,32-34H2,1-3H3/t21-,22?,23-,24?,25+,26+,27?,28+,29?,30+,31?/m1/s1.

What are the key properties of (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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 537.83 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-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 90448127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).