2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate

C47H59N3O4 — CID 162017318

IUPAC2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate
SMILESC=C(C)CCOc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21.C=C(C)CCn1nc2ccccc2n1.CC(C)=CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H30O2.C13H16O2.C11H13N3/c1-15(2)11-13-25-17-5-7-18-16(14-17)4-6-20-19(18)10-12-23(3)21(20)8-9-22(23)24;1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12;1-9(2)7-8-14-12-10-5-3-4-6-11(10)13-14/h5,7,14,19-21H,1,4,6,8-13H2,2-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1,7-8H2,2H3/t19-,20-,21+,23+;;/m0../s1
InChIKeyYUGYBWKRQZRUNK-QXNYCWLYSA-N
MW730.01 g/mol
LogP11.05
Rot. Bonds11

About 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate

2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate (PubChem CID 162017318) has the molecular formula C47H59N3O4 and a molecular weight of 730.01 g/mol. Its IUPAC name is 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate.

Molecular Properties

Compound Name2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate
PubChem CID162017318
Molecular FormulaC47H59N3O4
Molecular Weight730.01 g/mol
Exact Mass729.45
IUPAC Name2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate
SMILESC=C(C)CCOc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21.C=C(C)CCn1nc2ccccc2n1.CC(C)=CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H30O2.C13H16O2.C11H13N3/c1-15(2)11-13-25-17-5-7-18-16(14-17)4-6-20-19(18)10-12-23(3)21(20)8-9-22(23)24;1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12;1-9(2)7-8-14-12-10-5-3-4-6-11(10)13-14/h5,7,14,19-21H,1,4,6,8-13H2,2-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1,7-8H2,2H3/t19-,20-,21+,23+;;/m0../s1
InChIKeyYUGYBWKRQZRUNK-QXNYCWLYSA-N
XLogP11.05
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate?
The IUPAC name of 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate (CID 162017318) is 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate.
What is the SMILES notation for 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate?
The canonical SMILES for 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate is C=C(C)CCOc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21.C=C(C)CCn1nc2ccccc2n1.CC(C)=CCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate?
The InChIKey is YUGYBWKRQZRUNK-QXNYCWLYSA-N. The full InChI is InChI=1S/C23H30O2.C13H16O2.C11H13N3/c1-15(2)11-13-25-17-5-7-18-16(14-17)4-6-20-19(18)10-12-23(3)21(20)8-9-22(23)24;1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12;1-9(2)7-8-14-12-10-5-3-4-6-11(10)13-14/h5,7,14,19-21H,1,4,6,8-13H2,2-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1,7-8H2,2H3/t19-,20-,21+,23+;;/m0../s1.
What are the key properties of 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate?
2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate has a molecular weight of 730.01 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate is sourced from PubChem (CID 162017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).