benzyl N-dodecyl-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

C53H91NO8 — CID 122644942

About benzyl N-dodecyl-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

benzyl N-dodecyl-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 (PubChem CID 122644942) has the molecular formula C53H91NO8 and a molecular weight of 870.31 g/mol. Its IUPAC name is benzyl N-dodecyl-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.

Molecular Properties

• Compound Name: benzyl N-dodecyl-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
• PubChem CID: 122644942
• Molecular Formula: C53H91NO8
• Molecular Weight: 870.31 g/mol
• Exact Mass: 869.67
• IUPAC Name: benzyl N-dodecyl-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
• SMILES: CCCCCCCCCCCCN(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
• InChI: InChI=1S/C53H91NO8/c1-5-6-7-8-9-10-11-12-13-17-29-54(51(58)62-40-42-23-15-14-16-24-42)30-18-22-41(2)45-25-26-46-50-47(39-49(53(45,46)4)61-36-21-33-57)52(3)28-27-44(59-34-19-31-55)37-43(52)38-48(50)60-35-20-32-56/h14-16,23-24,41,43-50,55-57H,5-13,17-22,25-40H2,1-4H3/t41?,43?,44-,45-,46+,47+,48?,49+,50?,52+,53-/m1/s1
• InChIKey: DATZSQVZDRZNMH-TTYBKDDCSA-N
• XLogP: 11.14
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.31
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-dodecyl-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?

The IUPAC name of benzyl N-dodecyl-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 (CID 122644942) is benzyl N-dodecyl-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.

What is the SMILES notation for benzyl N-dodecyl-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?

The canonical SMILES for benzyl N-dodecyl-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 is CCCCCCCCCCCCN(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.

What is the InChIKey of benzyl N-dodecyl-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?

The InChIKey is DATZSQVZDRZNMH-TTYBKDDCSA-N. The full InChI is InChI=1S/C53H91NO8/c1-5-6-7-8-9-10-11-12-13-17-29-54(51(58)62-40-42-23-15-14-16-24-42)30-18-22-41(2)45-25-26-46-50-47(39-49(53(45,46)4)61-36-21-33-57)52(3)28-27-44(59-34-19-31-55)37-43(52)38-48(50)60-35-20-32-56/h14-16,23-24,41,43-50,55-57H,5-13,17-22,25-40H2,1-4H3/t41?,43?,44-,45-,46+,47+,48?,49+,50?,52+,53-/m1/s1.

What are the key properties of benzyl N-dodecyl-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?

benzyl N-dodecyl-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 has a molecular weight of 870.31 g/mol, XLogP of 11.14, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-dodecyl-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 is sourced from PubChem (CID 122644942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).