(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate

C24H34N2O2 — CID 76533725

IUPAC(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate
SMILESCC(=O)OC1CC2C3CC=C(n4ccnc4)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C24H34N2O2/c1-16(27)28-21-14-17-18-7-8-22(26-13-12-25-15-26)24(18,3)11-9-19(17)23(2)10-5-4-6-20(21)23/h8,12-13,15,17-21H,4-7,9-11,14H2,1-3H3
InChIKeyZOXIAOVHIVBXFH-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.31
Rot. Bonds2

About (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate

(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate (PubChem CID 76533725) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate.

Molecular Properties

Compound Name(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate
PubChem CID76533725
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate
SMILESCC(=O)OC1CC2C3CC=C(n4ccnc4)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C24H34N2O2/c1-16(27)28-21-14-17-18-7-8-22(26-13-12-25-15-26)24(18,3)11-9-19(17)23(2)10-5-4-6-20(21)23/h8,12-13,15,17-21H,4-7,9-11,14H2,1-3H3
InChIKeyZOXIAOVHIVBXFH-UHFFFAOYSA-N
XLogP5.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate with MolForge

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Related Compounds

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(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
[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549397
[(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
(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
(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
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479

Frequently Asked Questions

What is the IUPAC name of (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate?
The IUPAC name of (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate (CID 76533725) is (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate.
What is the SMILES notation for (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate?
The canonical SMILES for (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate is CC(=O)OC1CC2C3CC=C(n4ccnc4)C3(C)CCC2C2(C)CCCCC12.
What is the InChIKey of (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate?
The InChIKey is ZOXIAOVHIVBXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-16(27)28-21-14-17-18-7-8-22(26-13-12-25-15-26)24(18,3)11-9-19(17)23(2)10-5-4-6-20(21)23/h8,12-13,15,17-21H,4-7,9-11,14H2,1-3H3.
What are the key properties of (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate?
(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate has a molecular weight of 382.55 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate is sourced from PubChem (CID 76533725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).