methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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

C40H56O4 — CID 124900240

About methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 124900240) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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: 124900240
• Molecular Formula: C40H56O4
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.42
• IUPAC Name: methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C/C(=C\c6ccc(OCC)cc6)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+/t29-,30+,31+,32-,33+,37-,38+,39-,40+/m0/s1
• InChIKey: LIZYQIOAPWRBEB-FJCCIDKZSA-N
• XLogP: 9.48
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 124900240) is methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C/C(=C\c6ccc(OCC)cc6)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 LIZYQIOAPWRBEB-FJCCIDKZSA-N. The full InChI is InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+/t29-,30+,31+,32-,33+,37-,38+,39-,40+/m0/s1.

What are the key properties of methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 600.88 g/mol, XLogP of 9.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(4-ethoxyphenyl)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 124900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).