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

C21H33BrO3 — CID 155639789

IUPAC1-[(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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)COC[C@@H]32)C1
InChIInChI=1S/C21H33BrO3/c1-20(24)7-5-14-13(9-20)3-4-16-15(14)6-8-21(2)17(16)11-25-12-18(21)19(23)10-22/h13-18,24H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18-,20-,21+/m1/s1
InChIKeyCLRYPYLUMVGNCW-MHXSDRORSA-N
MW413.40 g/mol
LogP4.21
Rot. Bonds2

About 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

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 (PubChem CID 155639789) has the molecular formula C21H33BrO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155639789
Molecular FormulaC21H33BrO3
Molecular Weight413.40 g/mol
Exact Mass412.16
IUPAC Name1-[(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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)COC[C@@H]32)C1
InChIInChI=1S/C21H33BrO3/c1-20(24)7-5-14-13(9-20)3-4-16-15(14)6-8-21(2)17(16)11-25-12-18(21)19(23)10-22/h13-18,24H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18-,20-,21+/m1/s1
InChIKeyCLRYPYLUMVGNCW-MHXSDRORSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-[(3R,8R,9R,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]propan-1-one
CID 162747360
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
(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
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 161359567
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
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697
2-bromo-1-[(3R,5R,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;1-[(3R,5R,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]-2-piperidin-1-ylethanone;piperidine
CID 159203472
2-bromo-1-[(3R,5R,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;1-[(3R,5R,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]-2-piperidin-1-ylethanone;methane;piperidine
CID 157223517
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)COC[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is CLRYPYLUMVGNCW-MHXSDRORSA-N. The full InChI is InChI=1S/C21H33BrO3/c1-20(24)7-5-14-13(9-20)3-4-16-15(14)6-8-21(2)17(16)11-25-12-18(21)19(23)10-22/h13-18,24H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18-,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155639789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).