ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate

C55H81N3O6S — CID 166697532

About ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate

ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate (PubChem CID 166697532) has the molecular formula C55H81N3O6S and a molecular weight of 912.33 g/mol. Its IUPAC name is ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate
• PubChem CID: 166697532
• Molecular Formula: C55H81N3O6S
• Molecular Weight: 912.33 g/mol
• Exact Mass: 911.58
• IUPAC Name: ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C#N)(CC(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C55H81N3O6S/c1-10-63-46(59)34-53(36-64-48-39(35-56)12-11-32-57-48)24-15-38(16-25-53)42-20-22-50(6)44(49(42,4)5)21-23-52(8)45(50)14-13-43-47-41(37(2)3)19-28-55(47,30-29-51(43,52)7)58-33-31-54(60)26-17-40(18-27-54)65(9,61)62/h11-12,15,20,32,40-41,43-45,47,58,60H,2,10,13-14,16-19,21-31,33-34,36H2,1,3-9H3/t40?,41-,43+,44-,45+,47+,50-,51+,52+,53+,54?,55-/m0/s1
• InChIKey: VMLAHBOKUFSMCV-VLQWMYPNSA-N
• XLogP: 11.03
• TPSA: 138.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.33
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate?

The IUPAC name of ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate (CID 166697532) is ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate?

The canonical SMILES for ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate is C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C#N)(CC(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate?

The InChIKey is VMLAHBOKUFSMCV-VLQWMYPNSA-N. The full InChI is InChI=1S/C55H81N3O6S/c1-10-63-46(59)34-53(36-64-48-39(35-56)12-11-32-57-48)24-15-38(16-25-53)42-20-22-50(6)44(49(42,4)5)21-23-52(8)45(50)14-13-43-47-41(37(2)3)19-28-55(47,30-29-51(43,52)7)58-33-31-54(60)26-17-40(18-27-54)65(9,61)62/h11-12,15,20,32,40-41,43-45,47,58,60H,2,10,13-14,16-19,21-31,33-34,36H2,1,3-9H3/t40?,41-,43+,44-,45+,47+,50-,51+,52+,53+,54?,55-/m0/s1.

What are the key properties of ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate?

ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate has a molecular weight of 912.33 g/mol, XLogP of 11.03, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 166697532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).