methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C49H73N3O4 — CID 126599163

About methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 126599163) has the molecular formula C49H73N3O4 and a molecular weight of 768.14 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 126599163
• Molecular Formula: C49H73N3O4
• Molecular Weight: 768.14 g/mol
• Exact Mass: 767.56
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CC[C@]3(C)C4CC[C@@H]5C6C(C7(C)CC7)CC[C@]6(NC(=O)N[C@@H]6C[C@H](C(=O)NC(C)C)C6(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
• InChI: InChI=1S/C49H73N3O4/c1-29(2)50-40(53)35-28-38(44(35,5)6)51-42(55)52-49-23-19-33(45(7)24-25-45)39(49)34-16-17-37-46(8)21-18-32(30-12-14-31(15-13-30)41(54)56-11)43(3,4)36(46)20-22-48(37,10)47(34,9)26-27-49/h12-15,18,29,33-39H,16-17,19-28H2,1-11H3,(H,50,53)(H2,51,52,55)/t33?,34-,35-,36+,37?,38-,39?,46+,47-,48-,49+/m1/s1
• InChIKey: DNXMYRMCAHOWES-FUVFQDJYSA-N
• XLogP: 10.34
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.14
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 126599163) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CC[C@]3(C)C4CC[C@@H]5C6C(C7(C)CC7)CC[C@]6(NC(=O)N[C@@H]6C[C@H](C(=O)NC(C)C)C6(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is DNXMYRMCAHOWES-FUVFQDJYSA-N. The full InChI is InChI=1S/C49H73N3O4/c1-29(2)50-40(53)35-28-38(44(35,5)6)51-42(55)52-49-23-19-33(45(7)24-25-45)39(49)34-16-17-37-46(8)21-18-32(30-12-14-31(15-13-30)41(54)56-11)43(3,4)36(46)20-22-48(37,10)47(34,9)26-27-49/h12-15,18,29,33-39H,16-17,19-28H2,1-11H3,(H,50,53)(H2,51,52,55)/t33?,34-,35-,36+,37?,38-,39?,46+,47-,48-,49+/m1/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 768.14 g/mol, XLogP of 10.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-2,2-dimethyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 126599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).