(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane

C22H29BrO5 — CID 67710669

IUPAC(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane
SMILESC.C[C@]12C=C3C(=O)C=C1CC(Br)[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC3[C@]2(O)C(=O)CO
InChIInChI=1S/C21H25BrO5.CH4/c1-19-6-10-11-5-12-17(13(22)3-9(19)4-14(10)24)18(19)15(25)7-20(12,2)21(11,27)16(26)8-23;/h4,6,11-13,15,17-18,23,25,27H,3,5,7-8H2,1-2H3;1H4/t11?,12-,13?,15?,17+,18-,19-,20-,21-;/m0./s1
InChIKeyXQTCUQHNGFJIBO-IDWPRVMPSA-N
MW453.37 g/mol
LogP2.18
Rot. Bonds2

About (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane

(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane (PubChem CID 67710669) has the molecular formula C22H29BrO5 and a molecular weight of 453.37 g/mol. Its IUPAC name is (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane.

Molecular Properties

Compound Name(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane
PubChem CID67710669
Molecular FormulaC22H29BrO5
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane
SMILESC.C[C@]12C=C3C(=O)C=C1CC(Br)[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC3[C@]2(O)C(=O)CO
InChIInChI=1S/C21H25BrO5.CH4/c1-19-6-10-11-5-12-17(13(22)3-9(19)4-14(10)24)18(19)15(25)7-20(12,2)21(11,27)16(26)8-23;/h4,6,11-13,15,17-18,23,25,27H,3,5,7-8H2,1-2H3;1H4/t11?,12-,13?,15?,17+,18-,19-,20-,21-;/m0./s1
InChIKeyXQTCUQHNGFJIBO-IDWPRVMPSA-N
XLogP2.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425
(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22806061
(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67828726
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane?
The IUPAC name of (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane (CID 67710669) is (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane.
What is the SMILES notation for (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane?
The canonical SMILES for (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane is C.C[C@]12C=C3C(=O)C=C1CC(Br)[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC3[C@]2(O)C(=O)CO.
What is the InChIKey of (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane?
The InChIKey is XQTCUQHNGFJIBO-IDWPRVMPSA-N. The full InChI is InChI=1S/C21H25BrO5.CH4/c1-19-6-10-11-5-12-17(13(22)3-9(19)4-14(10)24)18(19)15(25)7-20(12,2)21(11,27)16(26)8-23;/h4,6,11-13,15,17-18,23,25,27H,3,5,7-8H2,1-2H3;1H4/t11?,12-,13?,15?,17+,18-,19-,20-,21-;/m0./s1.
What are the key properties of (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane?
(1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane has a molecular weight of 453.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,14R,15S)-9-bromo-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethylpentacyclo[8.7.0.02,7.04,13.011,15]heptadeca-3,6-dien-5-one;methane is sourced from PubChem (CID 67710669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).