[(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C43H59NO4 — CID 143815773

About [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 143815773) has the molecular formula C43H59NO4 and a molecular weight of 653.95 g/mol. Its IUPAC name is [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 143815773
• Molecular Formula: C43H59NO4
• Molecular Weight: 653.95 g/mol
• Exact Mass: 653.44
• IUPAC Name: [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: C=C(C)C1CC[C@@]2(C#Cc3ccccc3C(N)=O)CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C12
• InChI: InChI=1S/C43H59NO4/c1-27(2)29-16-23-43(22-15-28-11-9-10-12-30(28)38(44)47)24-17-32-31(37(29)43)13-14-34-41(32,7)20-18-33-40(5,6)35(19-21-42(33,34)8)48-36(46)25-39(3,4)26-45/h9-12,26,29,31-35,37H,1,13-14,16-21,23-25H2,2-8H3,(H2,44,47)/t29?,31?,32?,33?,34?,35?,37?,41?,42?,43-/m0/s1
• InChIKey: SCAWCOYYVUCRBP-FKQVLEEESA-N
• XLogP: 8.93
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 143815773) is [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is C=C(C)C1CC[C@@]2(C#Cc3ccccc3C(N)=O)CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C12.

What is the InChIKey of [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The InChIKey is SCAWCOYYVUCRBP-FKQVLEEESA-N. The full InChI is InChI=1S/C43H59NO4/c1-27(2)29-16-23-43(22-15-28-11-9-10-12-30(28)38(44)47)24-17-32-31(37(29)43)13-14-34-41(32,7)20-18-33-40(5,6)35(19-21-42(33,34)8)48-36(46)25-39(3,4)26-45/h9-12,26,29,31-35,37H,1,13-14,16-21,23-25H2,2-8H3,(H2,44,47)/t29?,31?,32?,33?,34?,35?,37?,41?,42?,43-/m0/s1.

What are the key properties of [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

[(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 653.95 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 143815773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).