(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate

C22H30N2O3 — CID 139084255

IUPAC(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12n1ccnc1.O
InChIInChI=1S/C22H28N2O2.H2O/c1-20-7-5-15(25)11-14(20)3-4-16-17(20)6-8-21(2)18(16)12-19-22(21,26-19)24-10-9-23-13-24;/h9-11,13,16-19H,3-8,12H2,1-2H3;1H2/t16-,17+,18+,19-,20+,21+,22-;/m1./s1
InChIKeyKRMWYYJYHJCYOZ-HZECAUSDSA-N
MW370.49 g/mol
LogP3.25
Rot. Bonds1

About (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate

(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate (PubChem CID 139084255) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate.

Molecular Properties

Compound Name(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate
PubChem CID139084255
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12n1ccnc1.O
InChIInChI=1S/C22H28N2O2.H2O/c1-20-7-5-15(25)11-14(20)3-4-16-17(20)6-8-21(2)18(16)12-19-22(21,26-19)24-10-9-23-13-24;/h9-11,13,16-19H,3-8,12H2,1-2H3;1H2/t16-,17+,18+,19-,20+,21+,22-;/m1./s1
InChIKeyKRMWYYJYHJCYOZ-HZECAUSDSA-N
XLogP3.25
TPSA78.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate with MolForge

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Launch Full Analysis

Related Compounds

(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54069337
(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
CID 129433493
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163070777
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate?
The IUPAC name of (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate (CID 139084255) is (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate.
What is the SMILES notation for (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate?
The canonical SMILES for (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12n1ccnc1.O.
What is the InChIKey of (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate?
The InChIKey is KRMWYYJYHJCYOZ-HZECAUSDSA-N. The full InChI is InChI=1S/C22H28N2O2.H2O/c1-20-7-5-15(25)11-14(20)3-4-16-17(20)6-8-21(2)18(16)12-19-22(21,26-19)24-10-9-23-13-24;/h9-11,13,16-19H,3-8,12H2,1-2H3;1H2/t16-,17+,18+,19-,20+,21+,22-;/m1./s1.
What are the key properties of (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate?
(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate has a molecular weight of 370.49 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate is sourced from PubChem (CID 139084255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).