methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C40H56O5 — CID 18397785

About methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 18397785) has the molecular formula C40H56O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 18397785
• Molecular Formula: C40H56O5
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.41
• IUPAC Name: methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(OC)c6OC)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C40H56O5/c1-24(2)27-16-19-40(35(42)45-10)21-20-38(6)28(32(27)40)14-15-31-37(5)23-26(22-25-12-11-13-29(43-8)33(25)44-9)34(41)36(3,4)30(37)17-18-39(31,38)7/h11-13,22,27-28,30-32H,1,14-21,23H2,2-10H3/b26-22-/t27?,28-,30?,31-,32?,37+,38-,39-,40+/m1/s1
• InChIKey: WPSBODQYFORBIF-BJYVWNJMSA-N
• XLogP: 9.10
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 18397785) is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(OC)c6OC)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is WPSBODQYFORBIF-BJYVWNJMSA-N. The full InChI is InChI=1S/C40H56O5/c1-24(2)27-16-19-40(35(42)45-10)21-20-38(6)28(32(27)40)14-15-31-37(5)23-26(22-25-12-11-13-29(43-8)33(25)44-9)34(41)36(3,4)30(37)17-18-39(31,38)7/h11-13,22,27-28,30-32H,1,14-21,23H2,2-10H3/b26-22-/t27?,28-,30?,31-,32?,37+,38-,39-,40+/m1/s1.

What are the key properties of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 616.88 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(2,3-dimethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 18397785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).