2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol

C46H76N2O4S — CID 123761026

About 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol

2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol (PubChem CID 123761026) has the molecular formula C46H76N2O4S and a molecular weight of 753.19 g/mol. Its IUPAC name is 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol.

Molecular Properties

• Compound Name: 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol
• PubChem CID: 123761026
• Molecular Formula: C46H76N2O4S
• Molecular Weight: 753.19 g/mol
• Exact Mass: 752.55
• IUPAC Name: 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol
• SMILES: C=C(C)C1CCC2(NCCN3CCC(S(C)(=O)=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CCOCO)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H76N2O4S/c1-32(2)36-15-23-46(47-26-29-48-27-18-35(19-28-48)53(8,50)51)25-24-44(6)38(41(36)46)13-14-40-43(5)21-16-37(42(3,4)39(43)17-22-45(40,44)7)34-11-9-33(10-12-34)20-30-52-31-49/h11,16,33,35-36,38-41,47,49H,1,9-10,12-15,17-31H2,2-8H3
• InChIKey: GMLCILIVOAXVGU-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.19
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol?

The IUPAC name of 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol (CID 123761026) is 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol.

What is the SMILES notation for 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol?

The canonical SMILES for 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol is C=C(C)C1CCC2(NCCN3CCC(S(C)(=O)=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CCOCO)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol?

The InChIKey is GMLCILIVOAXVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O4S/c1-32(2)36-15-23-46(47-26-29-48-27-18-35(19-28-48)53(8,50)51)25-24-44(6)38(41(36)46)13-14-40-43(5)21-16-37(42(3,4)39(43)17-22-45(40,44)7)34-11-9-33(10-12-34)20-30-52-31-49/h11,16,33,35-36,38-41,47,49H,1,9-10,12-15,17-31H2,2-8H3.

What are the key properties of 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol?

2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol has a molecular weight of 753.19 g/mol, XLogP of 9.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]cyclohex-3-en-1-yl]ethoxymethanol is sourced from PubChem (CID 123761026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).