ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate

C45H70IN3O3 — CID 130344048

About ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 130344048) has the molecular formula C45H70IN3O3 and a molecular weight of 827.98 g/mol. Its IUPAC name is ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 130344048
• Molecular Formula: C45H70IN3O3
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.45
• IUPAC Name: ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)C1CC[C@]2(NCCI)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(C6=CCC(COc7c[nH]n7CC)(C(=O)OCC)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H70IN3O3/c1-10-49-37(28-48-49)52-29-44(39(50)51-11-2)21-14-31(15-22-44)33-17-19-41(7)35(40(33,5)6)18-20-43(9)36(41)13-12-34-38-32(30(3)4)16-23-45(38,47-27-26-46)25-24-42(34,43)8/h14,17,28,32,34-36,38,47-48H,3,10-13,15-16,18-27,29H2,1-2,4-9H3/t32?,34?,35?,36?,38?,41-,42+,43+,44?,45-/m0/s1
• InChIKey: WWUCNVDOTOMSPV-UVKQJOCASA-N
• XLogP: 10.85
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate (CID 130344048) is ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate is C=C(C)C1CC[C@]2(NCCI)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(C6=CCC(COc7c[nH]n7CC)(C(=O)OCC)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is WWUCNVDOTOMSPV-UVKQJOCASA-N. The full InChI is InChI=1S/C45H70IN3O3/c1-10-49-37(28-48-49)52-29-44(39(50)51-11-2)21-14-31(15-22-44)33-17-19-41(7)35(40(33,5)6)18-20-43(9)36(41)13-12-34-38-32(30(3)4)16-23-45(38,47-27-26-46)25-24-42(34,43)8/h14,17,28,32,34-36,38,47-48H,3,10-13,15-16,18-27,29H2,1-2,4-9H3/t32?,34?,35?,36?,38?,41-,42+,43+,44?,45-/m0/s1.

What are the key properties of ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate?

ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 827.98 g/mol, XLogP of 10.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3aS,5aR,5bR,11aS)-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-[(2-ethyl-1H-diazet-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130344048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).