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

C23H35BrO2 — CID 171400897

IUPAC2-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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)CBr)[C@H]4C[C@H]4C[C@@H]32)C1
InChIInChI=1S/C23H35BrO2/c1-22(26)7-5-15-13(11-22)3-4-17-16(15)6-8-23(2)19(17)10-14-9-18(14)21(23)20(25)12-24/h13-19,21,26H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,21?,22-,23+/m1/s1
InChIKeyCTDHAUVLYUGZMC-VWIIPMFTSA-N
MW423.44 g/mol
LogP5.22
Rot. Bonds2

About 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

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 (PubChem CID 171400897) has the molecular formula C23H35BrO2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171400897
Molecular FormulaC23H35BrO2
Molecular Weight423.44 g/mol
Exact Mass422.18
IUPAC Name2-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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)CBr)[C@H]4C[C@H]4C[C@@H]32)C1
InChIInChI=1S/C23H35BrO2/c1-22(26)7-5-15-13(11-22)3-4-17-16(15)6-8-23(2)19(17)10-14-9-18(14)21(23)20(25)12-24/h13-19,21,26H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,21?,22-,23+/m1/s1
InChIKeyCTDHAUVLYUGZMC-VWIIPMFTSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.22
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,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 with MolForge

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Related Compounds

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-[(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-[(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,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
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
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
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
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(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
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-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 163383690
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)CBr)[C@H]4C[C@H]4C[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is CTDHAUVLYUGZMC-VWIIPMFTSA-N. The full InChI is InChI=1S/C23H35BrO2/c1-22(26)7-5-15-13(11-22)3-4-17-16(15)6-8-23(2)19(17)10-14-9-18(14)21(23)20(25)12-24/h13-19,21,26H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,21?,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.44 g/mol, XLogP of 5.22, 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,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 is sourced from PubChem (CID 171400897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).