(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

C25H32N2O3 — CID 18431081

IUPAC(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(n4ccnc4)=C(C=O)CC32)C1
InChIInChI=1S/C25H32N2O3/c1-16(29)30-19-6-8-24(2)18(13-19)4-5-20-21(24)7-9-25(3)22(20)12-17(14-28)23(25)27-11-10-26-15-27/h4,10-11,14-15,19-22H,5-9,12-13H2,1-3H3
InChIKeyZDYHFZKELXEXOP-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.80
Rot. Bonds3

About (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 18431081) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
PubChem CID18431081
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(n4ccnc4)=C(C=O)CC32)C1
InChIInChI=1S/C25H32N2O3/c1-16(29)30-19-6-8-24(2)18(13-19)4-5-20-21(24)7-9-25(3)22(20)12-17(14-28)23(25)27-11-10-26-15-27/h4,10-11,14-15,19-22H,5-9,12-13H2,1-3H3
InChIKeyZDYHFZKELXEXOP-UHFFFAOYSA-N
XLogP4.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,10R,13S)-16-formyl-17-(4-methoxyimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549369
[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59842319
(17-acetyloxy-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3536510
[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71817063
(17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118498169
[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118498167
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate
CID 91827672
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
CID 72707470
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(3S,10R,13S)-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163662032
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890

Frequently Asked Questions

What is the IUPAC name of (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (CID 18431081) is (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(n4ccnc4)=C(C=O)CC32)C1.
What is the InChIKey of (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is ZDYHFZKELXEXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16(29)30-19-6-8-24(2)18(13-19)4-5-20-21(24)7-9-25(3)22(20)12-17(14-28)23(25)27-11-10-26-15-27/h4,10-11,14-15,19-22H,5-9,12-13H2,1-3H3.
What are the key properties of (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 408.54 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 18431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).