benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate

C48H67N3O5 — CID 25094859

About benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate

benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate (PubChem CID 25094859) has the molecular formula C48H67N3O5 and a molecular weight of 766.08 g/mol. Its IUPAC name is benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 25094859
• Molecular Formula: C48H67N3O5
• Molecular Weight: 766.08 g/mol
• Exact Mass: 765.51
• IUPAC Name: benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H67N3O5/c1-31(2)35-18-23-48(25-24-46(6)36(40(35)48)16-17-38-45(5)21-20-39(52)44(3,4)37(45)19-22-47(38,46)7)42(54)51-29-33-14-11-15-34(28-33)41(53)49-26-27-50-43(55)56-30-32-12-9-8-10-13-32/h8-15,28,35-40,52H,1,16-27,29-30H2,2-7H3,(H,49,53)(H,50,55)(H,51,54)/t35-,36?,37?,38+,39-,40+,45-,46+,47+,48-/m0/s1
• InChIKey: SLJXMTPKFBTFBY-BWWNMFTNSA-N
• XLogP: 8.98
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.08
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate (CID 25094859) is benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate?

The InChIKey is SLJXMTPKFBTFBY-BWWNMFTNSA-N. The full InChI is InChI=1S/C48H67N3O5/c1-31(2)35-18-23-48(25-24-46(6)36(40(35)48)16-17-38-45(5)21-20-39(52)44(3,4)37(45)19-22-47(38,46)7)42(54)51-29-33-14-11-15-34(28-33)41(53)49-26-27-50-43(55)56-30-32-12-9-8-10-13-32/h8-15,28,35-40,52H,1,16-27,29-30H2,2-7H3,(H,49,53)(H,50,55)(H,51,54)/t35-,36?,37?,38+,39-,40+,45-,46+,47+,48-/m0/s1.

What are the key properties of benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate?

benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 766.08 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 25094859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).