benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate

C43H62N2O3 — CID 70210845

About benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate

benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 70210845) has the molecular formula C43H62N2O3 and a molecular weight of 654.98 g/mol. Its IUPAC name is benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 70210845
• Molecular Formula: C43H62N2O3
• Molecular Weight: 654.98 g/mol
• Exact Mass: 654.48
• IUPAC Name: benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](NC(=O)c5ccc(CNC(=O)OCc6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H62N2O3/c1-29(2)10-9-11-30(3)37-20-21-38-36-19-18-34-26-35(22-24-42(34,4)39(36)23-25-43(37,38)5)45-40(46)33-16-14-31(15-17-33)27-44-41(47)48-28-32-12-7-6-8-13-32/h6-8,12-17,29-30,34-39H,9-11,18-28H2,1-5H3,(H,44,47)(H,45,46)/t30-,34?,35-,36+,37-,38+,39+,42+,43-/m1/s1
• InChIKey: DABKMJPZLYCRBF-KEJLWESESA-N
• XLogP: 10.33
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.98
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate (CID 70210845) is benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](NC(=O)c5ccc(CNC(=O)OCc6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is DABKMJPZLYCRBF-KEJLWESESA-N. The full InChI is InChI=1S/C43H62N2O3/c1-29(2)10-9-11-30(3)37-20-21-38-36-19-18-34-26-35(22-24-42(34,4)39(36)23-25-43(37,38)5)45-40(46)33-16-14-31(15-17-33)27-44-41(47)48-28-32-12-7-6-8-13-32/h6-8,12-17,29-30,34-39H,9-11,18-28H2,1-5H3,(H,44,47)(H,45,46)/t30-,34?,35-,36+,37-,38+,39+,42+,43-/m1/s1.

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

benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 654.98 g/mol, XLogP of 10.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).