benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate

C43H68N2O5 — CID 155007143

About benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate

benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate (PubChem CID 155007143) has the molecular formula C43H68N2O5 and a molecular weight of 693.03 g/mol. Its IUPAC name is benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate
• PubChem CID: 155007143
• Molecular Formula: C43H68N2O5
• Molecular Weight: 693.03 g/mol
• Exact Mass: 692.51
• IUPAC Name: benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate
• SMILES: CCCC[C@@H](OC(=O)NCC)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CCC3[C@@H]4[C@H](C(C)C)CC[C@]4(C(=O)NCC(=O)OCc4ccccc4)CC[C@]32C)C1
• InChI: InChI=1S/C43H68N2O5/c1-9-11-17-35(50-39(48)44-10-2)40(5,6)31-20-22-41(7)32(26-31)18-19-34-37-33(29(3)4)21-23-43(37,25-24-42(34,41)8)38(47)45-27-36(46)49-28-30-15-13-12-14-16-30/h12-16,29,31-35,37H,9-11,17-28H2,1-8H3,(H,44,48)(H,45,47)/t31-,32-,33+,34?,35-,37+,41-,42-,43+/m1/s1
• InChIKey: DULULWCOHUSXQE-JGJSLOHKSA-N
• XLogP: 9.48
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.03
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate?

The IUPAC name of benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate (CID 155007143) is benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate is CCCC[C@@H](OC(=O)NCC)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CCC3[C@@H]4[C@H](C(C)C)CC[C@]4(C(=O)NCC(=O)OCc4ccccc4)CC[C@]32C)C1.

What is the InChIKey of benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate?

The InChIKey is DULULWCOHUSXQE-JGJSLOHKSA-N. The full InChI is InChI=1S/C43H68N2O5/c1-9-11-17-35(50-39(48)44-10-2)40(5,6)31-20-22-41(7)32(26-31)18-19-34-37-33(29(3)4)21-23-43(37,25-24-42(34,41)8)38(47)45-27-36(46)49-28-30-15-13-12-14-16-30/h12-16,29,31-35,37H,9-11,17-28H2,1-8H3,(H,44,48)(H,45,47)/t31-,32-,33+,34?,35-,37+,41-,42-,43+/m1/s1.

What are the key properties of benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate?

benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate has a molecular weight of 693.03 g/mol, XLogP of 9.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(3R,5R,9R,10R,13S,14S,15S)-3-[(3R)-3-(ethylcarbamoyloxy)-2-methylheptan-2-yl]-9,10-dimethyl-15-propan-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]acetate is sourced from PubChem (CID 155007143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).