2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide

C22H31BrO2 — CID 155385209

IUPAC2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide
SMILESC[C@@]1(O)CC[C@@]23C[C@@]2(CC[C@@H]2[C@@H]3CC[C@]3(C)C(CC(=O)Br)=CC[C@@H]23)C1
InChIInChI=1S/C22H31BrO2/c1-19(25)9-10-22-13-21(22,12-19)8-5-15-16-4-3-14(11-18(23)24)20(16,2)7-6-17(15)22/h3,15-17,25H,4-13H2,1-2H3/t15-,16-,17-,19+,20+,21+,22-/m0/s1
InChIKeyINBGKTATCFTESF-CMJIXDPGSA-N
MW407.39 g/mol
LogP5.38
Rot. Bonds2

About 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide

2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide (PubChem CID 155385209) has the molecular formula C22H31BrO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide.

Molecular Properties

Compound Name2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide
PubChem CID155385209
Molecular FormulaC22H31BrO2
Molecular Weight407.39 g/mol
Exact Mass406.15
IUPAC Name2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide
SMILESC[C@@]1(O)CC[C@@]23C[C@@]2(CC[C@@H]2[C@@H]3CC[C@]3(C)C(CC(=O)Br)=CC[C@@H]23)C1
InChIInChI=1S/C22H31BrO2/c1-19(25)9-10-22-13-21(22,12-19)8-5-15-16-4-3-14(11-18(23)24)20(16,2)7-6-17(15)22/h3,15-17,25H,4-13H2,1-2H3/t15-,16-,17-,19+,20+,21+,22-/m0/s1
InChIKeyINBGKTATCFTESF-CMJIXDPGSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide with MolForge

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Related Compounds

(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
CID 155385164
dimethylphosphane;1-[(1S,2S,5S,6S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]ethanone;(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
CID 163764490
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 123428611
(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59976984
methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 155082591
(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 87443673
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22958127

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide?
The IUPAC name of 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide (CID 155385209) is 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide.
What is the SMILES notation for 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide?
The canonical SMILES for 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide is C[C@@]1(O)CC[C@@]23C[C@@]2(CC[C@@H]2[C@@H]3CC[C@]3(C)C(CC(=O)Br)=CC[C@@H]23)C1.
What is the InChIKey of 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide?
The InChIKey is INBGKTATCFTESF-CMJIXDPGSA-N. The full InChI is InChI=1S/C22H31BrO2/c1-19(25)9-10-22-13-21(22,12-19)8-5-15-16-4-3-14(11-18(23)24)20(16,2)7-6-17(15)22/h3,15-17,25H,4-13H2,1-2H3/t15-,16-,17-,19+,20+,21+,22-/m0/s1.
What are the key properties of 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide?
2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide has a molecular weight of 407.39 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide is sourced from PubChem (CID 155385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).