methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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

C38H51IO3 — CID 18397787

About methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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-[(3-iodophenyl)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 18397787) has the molecular formula C38H51IO3 and a molecular weight of 682.73 g/mol. Its IUPAC name is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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-[(3-iodophenyl)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: 18397787
• Molecular Formula: C38H51IO3
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.29
• IUPAC Name: methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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(I)c6)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C38H51IO3/c1-23(2)27-14-17-38(33(41)42-8)19-18-36(6)28(31(27)38)12-13-30-35(5)22-25(20-24-10-9-11-26(39)21-24)32(40)34(3,4)29(35)15-16-37(30,36)7/h9-11,20-21,27-31H,1,12-19,22H2,2-8H3/b25-20-/t27?,28-,29?,30-,31?,35+,36-,37-,38+/m1/s1
• InChIKey: BCTSRFZIGSWYBF-DCEBXUGCSA-N
• XLogP: 9.68
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(3-iodophenyl)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-[(3-iodophenyl)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 18397787) is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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-[(3-iodophenyl)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-[(3-iodophenyl)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(I)c6)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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 BCTSRFZIGSWYBF-DCEBXUGCSA-N. The full InChI is InChI=1S/C38H51IO3/c1-23(2)27-14-17-38(33(41)42-8)19-18-36(6)28(31(27)38)12-13-30-35(5)22-25(20-24-10-9-11-26(39)21-24)32(40)34(3,4)29(35)15-16-37(30,36)7/h9-11,20-21,27-31H,1,12-19,22H2,2-8H3/b25-20-/t27?,28-,29?,30-,31?,35+,36-,37-,38+/m1/s1.

What are the key properties of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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-[(3-iodophenyl)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 682.73 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)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 18397787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).