4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid

C42H79N3O5 — CID 90448118

About 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid

4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid (PubChem CID 90448118) has the molecular formula C42H79N3O5 and a molecular weight of 706.11 g/mol. Its IUPAC name is 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
• PubChem CID: 90448118
• Molecular Formula: C42H79N3O5
• Molecular Weight: 706.11 g/mol
• Exact Mass: 705.60
• IUPAC Name: 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
• SMILES: CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCC(=O)O)CCC4(C)[C@H]3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C42H79N3O5/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-17-18-35-40-36(30-38(42(34,35)4)50-27-14-22-44)41(3)20-19-33(48-25-12-16-39(46)47)28-32(41)29-37(40)49-26-13-21-43/h31-38,40,45H,5-30,43-44H2,1-4H3,(H,46,47)/t31-,32?,33-,34-,35+,36+,37?,38+,40?,41?,42?/m1/s1
• InChIKey: SLJPJBUIWJLLGM-FXBNUIOTSA-N
• XLogP: 7.95
• TPSA: 129.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.11
LogP ≤ 5	7.95
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 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid (CID 90448118) is 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid is CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCC(=O)O)CCC4(C)[C@H]3C[C@H](OCCCN)C12C.

What is the InChIKey of 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The InChIKey is SLJPJBUIWJLLGM-FXBNUIOTSA-N. The full InChI is InChI=1S/C42H79N3O5/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-17-18-35-40-36(30-38(42(34,35)4)50-27-14-22-44)41(3)20-19-33(48-25-12-16-39(46)47)28-32(41)29-37(40)49-26-13-21-43/h31-38,40,45H,5-30,43-44H2,1-4H3,(H,46,47)/t31-,32?,33-,34-,35+,36+,37?,38+,40?,41?,42?/m1/s1.

What are the key properties of 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid has a molecular weight of 706.11 g/mol, XLogP of 7.95, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid is sourced from PubChem (CID 90448118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).