ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate

C38H59NO2 — CID 123968792

About ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate

ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate (PubChem CID 123968792) has the molecular formula C38H59NO2 and a molecular weight of 561.90 g/mol. Its IUPAC name is ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate
• PubChem CID: 123968792
• Molecular Formula: C38H59NO2
• Molecular Weight: 561.90 g/mol
• Exact Mass: 561.45
• IUPAC Name: ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate
• SMILES: C=C(C)C1CCC2(N)CCC3C(CCC4C3(C)CCC3C(C)(C)C(C=C5CCC(C(=O)OCC)CC5)=CCC34C)C12
• InChI: InChI=1S/C38H59NO2/c1-8-41-34(40)26-11-9-25(10-12-26)23-27-15-19-37(7)31(35(27,4)5)18-20-36(6)30-17-22-38(39)21-16-28(24(2)3)33(38)29(30)13-14-32(36)37/h15,23,26,28-33H,2,8-14,16-22,39H2,1,3-7H3/b25-23-
• InChIKey: UBQIWZPNPYVHJW-BZZOAKBMSA-N
• XLogP: 9.18
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.90
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate (CID 123968792) is ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate is C=C(C)C1CCC2(N)CCC3C(CCC4C3(C)CCC3C(C)(C)C(C=C5CCC(C(=O)OCC)CC5)=CCC34C)C12.

What is the InChIKey of ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate?

The InChIKey is UBQIWZPNPYVHJW-BZZOAKBMSA-N. The full InChI is InChI=1S/C38H59NO2/c1-8-41-34(40)26-11-9-25(10-12-26)23-27-15-19-37(7)31(35(27,4)5)18-20-36(6)30-17-22-38(39)21-16-28(24(2)3)33(38)29(30)13-14-32(36)37/h15,23,26,28-33H,2,8-14,16-22,39H2,1,3-7H3/b25-23-.

What are the key properties of ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate?

ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate has a molecular weight of 561.90 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 123968792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).