2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

C22H33BrO2 — CID 147264885

IUPAC2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESC[C@@]1(O)CCC2C(CC[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@H](C(=O)CBr)[C@@]4(C)CC[C@H]23)C1
InChIInChI=1S/C22H33BrO2/c1-21(25)7-5-13-12(10-21)3-4-15-14(13)6-8-22(2)19(15)16-9-17(16)20(22)18(24)11-23/h12-17,19-20,25H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17+,19-,20-,21-,22+/m1/s1
InChIKeyCPHAVZHROIMLKQ-RBDOUMAPSA-N
MW409.41 g/mol
LogP4.83
Rot. Bonds2

About 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (PubChem CID 147264885) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
PubChem CID147264885
Molecular FormulaC22H33BrO2
Molecular Weight409.41 g/mol
Exact Mass408.17
IUPAC Name2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESC[C@@]1(O)CCC2C(CC[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@H](C(=O)CBr)[C@@]4(C)CC[C@H]23)C1
InChIInChI=1S/C22H33BrO2/c1-21(25)7-5-13-12(10-21)3-4-15-14(13)6-8-22(2)19(15)16-9-17(16)20(22)18(24)11-23/h12-17,19-20,25H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17+,19-,20-,21-,22+/m1/s1
InChIKeyCPHAVZHROIMLKQ-RBDOUMAPSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone with MolForge

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Related Compounds

2-bromo-1-[(1R,2S,4S,6S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyl-7-pentacyclo[9.8.0.02,8.04,6.012,17]nonadecanyl]ethanone
CID 171400897
2-(4-chloropyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 139408249
2-(4-ethylpyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 156680580
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]-3-methylpyrazole-4-carbonitrile
CID 155385044
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734
1-[(1R,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-2,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-1H-naphtho[1,2-h]isochromen-1-yl]-2-bromoethanone
CID 155639789
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 153333755
2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
CID 155385205
3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione
CID 153333803
(3S,5R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442709

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The IUPAC name of 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (CID 147264885) is 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.
What is the SMILES notation for 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The canonical SMILES for 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is C[C@@]1(O)CCC2C(CC[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@H](C(=O)CBr)[C@@]4(C)CC[C@H]23)C1.
What is the InChIKey of 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The InChIKey is CPHAVZHROIMLKQ-RBDOUMAPSA-N. The full InChI is InChI=1S/C22H33BrO2/c1-21(25)7-5-13-12(10-21)3-4-15-14(13)6-8-22(2)19(15)16-9-17(16)20(22)18(24)11-23/h12-17,19-20,25H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17+,19-,20-,21-,22+/m1/s1.
What are the key properties of 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone has a molecular weight of 409.41 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is sourced from PubChem (CID 147264885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).