[(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate

C42H63N3O4 — CID 10327163

About [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate

[(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate (PubChem CID 10327163) has the molecular formula C42H63N3O4 and a molecular weight of 673.98 g/mol. Its IUPAC name is [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate
• PubChem CID: 10327163
• Molecular Formula: C42H63N3O4
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.48
• IUPAC Name: [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate
• SMILES: C=C(CNC(=O)NCc1ccccc1)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)CCC(N)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C42H63N3O4/c1-27(25-44-37(48)45-26-28-11-9-8-10-12-28)29-17-20-39(4)23-24-41(6)30(36(29)39)13-14-32-40(5)21-19-33(49-35(47)16-15-34(43)46)38(2,3)31(40)18-22-42(32,41)7/h8-12,29-33,36H,1,13-26H2,2-7H3,(H2,43,46)(H2,44,45,48)/t29?,30?,31?,32?,33?,36?,39-,40+,41-,42-/m1/s1
• InChIKey: WNQBOAYWDHCRJE-QLSLDIMOSA-N
• XLogP: 8.32
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate?

The IUPAC name of [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate (CID 10327163) is [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate.

What is the SMILES notation for [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate?

The canonical SMILES for [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate is C=C(CNC(=O)NCc1ccccc1)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)CCC(N)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate?

The InChIKey is WNQBOAYWDHCRJE-QLSLDIMOSA-N. The full InChI is InChI=1S/C42H63N3O4/c1-27(25-44-37(48)45-26-28-11-9-8-10-12-28)29-17-20-39(4)23-24-41(6)30(36(29)39)13-14-32-40(5)21-19-33(49-35(47)16-15-34(43)46)38(2,3)31(40)18-22-42(32,41)7/h8-12,29-33,36H,1,13-26H2,2-7H3,(H2,43,46)(H2,44,45,48)/t29?,30?,31?,32?,33?,36?,39-,40+,41-,42-/m1/s1.

What are the key properties of [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate?

[(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate has a molecular weight of 673.98 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,11aR)-1-[3-(benzylcarbamoylamino)prop-1-en-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-amino-4-oxobutanoate is sourced from PubChem (CID 10327163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).