tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene

C42H61NO3 — CID 145082099

About tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene

tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene (PubChem CID 145082099) has the molecular formula C42H61NO3 and a molecular weight of 627.95 g/mol. Its IUPAC name is tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene.

Molecular Properties

• Compound Name: tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene
• PubChem CID: 145082099
• Molecular Formula: C42H61NO3
• Molecular Weight: 627.95 g/mol
• Exact Mass: 627.47
• IUPAC Name: tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene
• SMILES: C=CC.CC(C)(C)OC(=O)c1ccc(C2=CCC3(C)C4CCC5[C@H]6CCCC6(/C=C/C(N)=O)CC[C@@]5(C)C4CCC3C2(C)C)cc1
• InChI: InChI=1S/C39H55NO3.C3H6/c1-35(2,3)43-34(42)26-12-10-25(11-13-26)27-18-21-38(7)29-14-15-30-31-9-8-20-39(31,22-19-33(40)41)24-23-37(30,6)28(29)16-17-32(38)36(27,4)5;1-3-2/h10-13,18-19,22,28-32H,8-9,14-17,20-21,23-24H2,1-7H3,(H2,40,41);3H,1H2,2H3/b22-19+;/t28?,29?,30?,31-,32?,37+,38?,39?;/m1./s1
• InChIKey: FRCBVPSDFZHRQL-PKDWQYQVSA-N
• XLogP: 10.33
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.95
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene?

The IUPAC name of tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene (CID 145082099) is tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene.

What is the SMILES notation for tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene?

The canonical SMILES for tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene is C=CC.CC(C)(C)OC(=O)c1ccc(C2=CCC3(C)C4CCC5[C@H]6CCCC6(/C=C/C(N)=O)CC[C@@]5(C)C4CCC3C2(C)C)cc1.

What is the InChIKey of tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene?

The InChIKey is FRCBVPSDFZHRQL-PKDWQYQVSA-N. The full InChI is InChI=1S/C39H55NO3.C3H6/c1-35(2,3)43-34(42)26-12-10-25(11-13-26)27-18-21-38(7)29-14-15-30-31-9-8-20-39(31,22-19-33(40)41)24-23-37(30,6)28(29)16-17-32(38)36(27,4)5;1-3-2/h10-13,18-19,22,28-32H,8-9,14-17,20-21,23-24H2,1-7H3,(H2,40,41);3H,1H2,2H3/b22-19+;/t28?,29?,30?,31-,32?,37+,38?,39?;/m1./s1.

What are the key properties of tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene?

tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene has a molecular weight of 627.95 g/mol, XLogP of 10.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene is sourced from PubChem (CID 145082099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).