[(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate

C41H66N4O6 — CID 90448204

About [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate

[(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate (PubChem CID 90448204) has the molecular formula C41H66N4O6 and a molecular weight of 711.00 g/mol. Its IUPAC name is [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate.

Molecular Properties

• Compound Name: [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
• PubChem CID: 90448204
• Molecular Formula: C41H66N4O6
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.50
• IUPAC Name: [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
• SMILES: C[C@H](CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2C3C(OC(=O)CCN)CC4C[C@H](OC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)C12C
• InChI: InChI=1S/C41H66N4O6/c1-27(9-8-22-45(4)26-28-10-6-5-7-11-28)31-12-13-32-39-33(25-35(41(31,32)3)51-38(48)17-21-44)40(2)18-14-30(49-36(46)15-19-42)23-29(40)24-34(39)50-37(47)16-20-43/h5-7,10-11,27,29-35,39H,8-9,12-26,42-44H2,1-4H3/t27-,29?,30-,31-,32+,33+,34?,35+,39?,40+,41?/m1/s1
• InChIKey: GIZIXLXAFDWOIC-XEKIUBDYSA-N
• XLogP: 5.20
• TPSA: 160.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate?

The IUPAC name of [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate (CID 90448204) is [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate.

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

The canonical SMILES for [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate is C[C@H](CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2C3C(OC(=O)CCN)CC4C[C@H](OC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)C12C.

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

The InChIKey is GIZIXLXAFDWOIC-XEKIUBDYSA-N. The full InChI is InChI=1S/C41H66N4O6/c1-27(9-8-22-45(4)26-28-10-6-5-7-11-28)31-12-13-32-39-33(25-35(41(31,32)3)51-38(48)17-21-44)40(2)18-14-30(49-36(46)15-19-42)23-29(40)24-34(39)50-37(47)16-20-43/h5-7,10-11,27,29-35,39H,8-9,12-26,42-44H2,1-4H3/t27-,29?,30-,31-,32+,33+,34?,35+,39?,40+,41?/m1/s1.

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

[(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate has a molecular weight of 711.00 g/mol, XLogP of 5.20, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,7R,9S,10S,12S,14S,17R)-7,12-bis(3-aminopropanoyloxy)-17-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopropanoate is sourced from PubChem (CID 90448204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).