benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate

C113H180N2O19S2 — CID 159956402

About benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate

benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate (PubChem CID 159956402) has the molecular formula C113H180N2O19S2 and a molecular weight of 1934.81 g/mol. Its IUPAC name is benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate
• PubChem CID: 159956402
• Molecular Formula: C113H180N2O19S2
• Molecular Weight: 1934.81 g/mol
• Exact Mass: 1933.26
• IUPAC Name: benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate
• SMILES: CCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(OCCCO)CC4C[C@H](OCCCO)CC[C@]4(C)[C@H]3C[C@H](OCCCO)[C@]12C)C(=O)OCc1ccccc1.CCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(OCCCOS(=O)(=O)c4ccc(C)cc4)CC4C[C@H](OCCCOS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C[C@H](OCCCC)[C@]12C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C64H97NO11S2.C49H83NO8/c1-8-10-12-13-14-18-37-65(62(66)74-47-51-23-16-15-17-24-51)38-19-22-50(5)56-33-34-57-61-58(46-60(64(56,57)7)73-39-11-9-2)63(6)36-35-53(71-40-20-42-75-77(67,68)54-29-25-48(3)26-30-54)44-52(63)45-59(61)72-41-21-43-76-78(69,70)55-31-27-49(4)28-32-55;1-5-6-7-8-9-13-25-50(47(54)58-36-38-19-11-10-12-20-38)26-14-18-37(2)41-21-22-42-46-43(35-45(49(41,42)4)57-32-17-29-53)48(3)24-23-40(55-30-15-27-51)33-39(48)34-44(46)56-31-16-28-52/h15-17,23-32,50,52-53,56-61H,8-14,18-22,33-47H2,1-7H3;10-12,19-20,37,39-46,51-53H,5-9,13-18,21-36H2,1-4H3/t50?,52?,53-,56-,57+,58+,59?,60+,61?,63+,64-;37?,39?,40-,41-,42+,43+,44?,45+,46?,48+,49-/m11/s1
• InChIKey: OCTQVYZAWMAMTM-BETNDVASSA-N
• XLogP: 24.03
• TPSA: 261.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 58
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.81
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate?

The IUPAC name of benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate (CID 159956402) is benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate.

What is the SMILES notation for benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate?

The canonical SMILES for benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate is CCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(OCCCO)CC4C[C@H](OCCCO)CC[C@]4(C)[C@H]3C[C@H](OCCCO)[C@]12C)C(=O)OCc1ccccc1.CCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(OCCCOS(=O)(=O)c4ccc(C)cc4)CC4C[C@H](OCCCOS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C[C@H](OCCCC)[C@]12C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate?

The InChIKey is OCTQVYZAWMAMTM-BETNDVASSA-N. The full InChI is InChI=1S/C64H97NO11S2.C49H83NO8/c1-8-10-12-13-14-18-37-65(62(66)74-47-51-23-16-15-17-24-51)38-19-22-50(5)56-33-34-57-61-58(46-60(64(56,57)7)73-39-11-9-2)63(6)36-35-53(71-40-20-42-75-77(67,68)54-29-25-48(3)26-30-54)44-52(63)45-59(61)72-41-21-43-76-78(69,70)55-31-27-49(4)28-32-55;1-5-6-7-8-9-13-25-50(47(54)58-36-38-19-11-10-12-20-38)26-14-18-37(2)41-21-22-42-46-43(35-45(49(41,42)4)57-32-17-29-53)48(3)24-23-40(55-30-15-27-51)33-39(48)34-44(46)56-31-16-28-52/h15-17,23-32,50,52-53,56-61H,8-14,18-22,33-47H2,1-7H3;10-12,19-20,37,39-46,51-53H,5-9,13-18,21-36H2,1-4H3/t50?,52?,53-,56-,57+,58+,59?,60+,61?,63+,64-;37?,39?,40-,41-,42+,43+,44?,45+,46?,48+,49-/m11/s1.

What are the key properties of benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate?

benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate has a molecular weight of 1934.81 g/mol, XLogP of 24.03, 58 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-octyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;3-[[(3R,7R,9S,10S,12S,13R,14S,17R)-12-butoxy-10,13-dimethyl-7-[3-(4-methylphenyl)sulfonyloxypropoxy]-17-[5-[octyl(phenylmethoxycarbonyl)amino]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]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159956402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).