3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride

C49H71ClFNO6 — CID 145344682

About 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride

3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride (PubChem CID 145344682) has the molecular formula C49H71ClFNO6 and a molecular weight of 824.56 g/mol. Its IUPAC name is 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride
• PubChem CID: 145344682
• Molecular Formula: C49H71ClFNO6
• Molecular Weight: 824.56 g/mol
• Exact Mass: 823.50
• IUPAC Name: 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride
• SMILES: C1CCOC1.C=C(NCCC12CCC3C(CCC4C3(C)CCC3C(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC34C)C1=C(C(C)C)C(=O)C2)c1ccc(Cl)cc1O.F
• InChI: InChI=1S/C45H62ClNO5.C4H8O.FH/c1-24(2)40-38(50)23-45(18-19-47-27(5)30-9-8-29(46)21-37(30)49)17-14-35-31(41(40)45)10-11-39-43(6)15-12-28(25(3)34(43)13-16-44(35,39)7)20-36(48)32-22-33(26(32)4)42(51)52;1-2-4-5-3-1;/h8-9,21,24-26,28,31-35,39,47,49H,5,10-20,22-23H2,1-4,6-7H3,(H,51,52);1-4H2;1H
• InChIKey: UJKDWDJDCHAOCL-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.56
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride?

The IUPAC name of 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride (CID 145344682) is 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride.

What is the SMILES notation for 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride?

The canonical SMILES for 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride is C1CCOC1.C=C(NCCC12CCC3C(CCC4C3(C)CCC3C(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC34C)C1=C(C(C)C)C(=O)C2)c1ccc(Cl)cc1O.F.

What is the InChIKey of 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride?

The InChIKey is UJKDWDJDCHAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62ClNO5.C4H8O.FH/c1-24(2)40-38(50)23-45(18-19-47-27(5)30-9-8-29(46)21-37(30)49)17-14-35-31(41(40)45)10-11-39-43(6)15-12-28(25(3)34(43)13-16-44(35,39)7)20-36(48)32-22-33(26(32)4)42(51)52;1-2-4-5-3-1;/h8-9,21,24-26,28,31-35,39,47,49H,5,10-20,22-23H2,1-4,6-7H3,(H,51,52);1-4H2;1H.

What are the key properties of 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride?

3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride has a molecular weight of 824.56 g/mol, XLogP of 11.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[1-(4-chloro-2-hydroxyphenyl)ethenylamino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;oxolane;hydrofluoride is sourced from PubChem (CID 145344682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).