[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C45H65ClN2O4 — CID 138456316

IUPAC[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(C/C(=C/C=O)N(C)N(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C45H65ClN2O4/c1-29(2)34-16-23-45(26-33(20-25-49)48(9)47(8)32-12-10-31(46)11-13-32)24-18-37-35(41(34)45)14-15-39-43(6)22-19-38(52-40(51)27-42(4,5)28-50)30(3)36(43)17-21-44(37,39)7/h10-13,20,25,28-30,35-39H,14-19,21-24,26-27H2,1-9H3/b33-20-
InChIKeyUNCPWVFLYLRQEH-UCMJSZAQSA-N
MW733.48 g/mol
LogP10.64
Rot. Bonds11

About [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 138456316) has the molecular formula C45H65ClN2O4 and a molecular weight of 733.48 g/mol. Its IUPAC name is [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
PubChem CID138456316
Molecular FormulaC45H65ClN2O4
Molecular Weight733.48 g/mol
Exact Mass732.46
IUPAC Name[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(C/C(=C/C=O)N(C)N(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C45H65ClN2O4/c1-29(2)34-16-23-45(26-33(20-25-49)48(9)47(8)32-12-10-31(46)11-13-32)24-18-37-35(41(34)45)14-15-39-43(6)22-19-38(52-40(51)27-42(4,5)28-50)30(3)36(43)17-21-44(37,39)7/h10-13,20,25,28-30,35-39H,14-19,21-24,26-27H2,1-9H3/b33-20-
InChIKeyUNCPWVFLYLRQEH-UCMJSZAQSA-N
XLogP10.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.48
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The IUPAC name of [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 138456316) is [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(C/C(=C/C=O)N(C)N(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The InChIKey is UNCPWVFLYLRQEH-UCMJSZAQSA-N. The full InChI is InChI=1S/C45H65ClN2O4/c1-29(2)34-16-23-45(26-33(20-25-49)48(9)47(8)32-12-10-31(46)11-13-32)24-18-37-35(41(34)45)14-15-39-43(6)22-19-38(52-40(51)27-42(4,5)28-50)30(3)36(43)17-21-44(37,39)7/h10-13,20,25,28-30,35-39H,14-19,21-24,26-27H2,1-9H3/b33-20-.
What are the key properties of [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
[3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 733.48 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(Z)-2-[(4-chloro-N-methylanilino)-methylamino]-4-oxobut-2-enyl]-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 138456316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).