ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate

C41H64INO3 — CID 130344063

About ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate

ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 130344063) has the molecular formula C41H64INO3 and a molecular weight of 745.87 g/mol. Its IUPAC name is ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 130344063
• Molecular Formula: C41H64INO3
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.39
• IUPAC Name: ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCI)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CO)(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H64INO3/c1-9-46-35(45)40(26-44)19-12-28(13-20-40)30-15-17-37(6)32(36(30,4)5)16-18-39(8)33(37)11-10-31-34-29(27(2)3)14-21-41(34,43-25-24-42)23-22-38(31,39)7/h12,15,29,31-34,43-44H,2,9-11,13-14,16-26H2,1,3-8H3/t29-,31+,32-,33+,34+,37-,38+,39+,40?,41-/m0/s1
• InChIKey: AGWRMIVNXFADNO-PSRLHPNYSA-N
• XLogP: 9.61
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate (CID 130344063) is ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(NCCI)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CO)(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is AGWRMIVNXFADNO-PSRLHPNYSA-N. The full InChI is InChI=1S/C41H64INO3/c1-9-46-35(45)40(26-44)19-12-28(13-20-40)30-15-17-37(6)32(36(30,4)5)16-18-39(8)33(37)11-10-31-34-29(27(2)3)14-21-41(34,43-25-24-42)23-22-38(31,39)7/h12,15,29,31-34,43-44H,2,9-11,13-14,16-26H2,1,3-8H3/t29-,31+,32-,33+,34+,37-,38+,39+,40?,41-/m0/s1.

What are the key properties of ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate?

ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 745.87 g/mol, XLogP of 9.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-iodoethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130344063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).