[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate

C24H35BrO6 — CID 22832355

IUPAC[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
SMILESCC(=O)OCC(Br)[C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@H]1[C@]3(O)CC[C@@H]3[C@@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C24H35BrO6/c1-13(26)30-12-21(25)22(3)7-5-16-15(10-22)18(28)9-20-23(16,4)11-19(31-14(2)27)17-6-8-24(17,20)29/h5,15,17-21,28-29H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21?,22+,23+,24-/m0/s1
InChIKeyWPIOQMPNSKHZNV-JQQBIPPLSA-N
MW499.44 g/mol
LogP3.52
Rot. Bonds4

About [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate

[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate (PubChem CID 22832355) has the molecular formula C24H35BrO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
PubChem CID22832355
Molecular FormulaC24H35BrO6
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
SMILESCC(=O)OCC(Br)[C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@H]1[C@]3(O)CC[C@@H]3[C@@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C24H35BrO6/c1-13(26)30-12-21(25)22(3)7-5-16-15(10-22)18(28)9-20-23(16,4)11-19(31-14(2)27)17-6-8-24(17,20)29/h5,15,17-21,28-29H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21?,22+,23+,24-/m0/s1
InChIKeyWPIOQMPNSKHZNV-JQQBIPPLSA-N
XLogP3.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate with MolForge

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Related Compounds

[(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
CID 15385757
[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
CID 72740722
[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
CID 163042394
[(4aR,6aR,6bR,8aS,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 163079198
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-aminobutanoyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 67311604
[(3S,6S,10S,13S,17E)-6-acetyloxy-10,13-dimethyl-17-(1-oxopropan-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922818
[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate
CID 146682185
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 67311104
(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 87350843
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminobutanoyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 67311091

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate?
The IUPAC name of [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate (CID 22832355) is [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate.
What is the SMILES notation for [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate?
The canonical SMILES for [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate is CC(=O)OCC(Br)[C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@H]1[C@]3(O)CC[C@@H]3[C@@H](OC(C)=O)C[C@]21C.
What is the InChIKey of [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate?
The InChIKey is WPIOQMPNSKHZNV-JQQBIPPLSA-N. The full InChI is InChI=1S/C24H35BrO6/c1-13(26)30-12-21(25)22(3)7-5-16-15(10-22)18(28)9-20-23(16,4)11-19(31-14(2)27)17-6-8-24(17,20)29/h5,15,17-21,28-29H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21?,22+,23+,24-/m0/s1.
What are the key properties of [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate?
[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate has a molecular weight of 499.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate is sourced from PubChem (CID 22832355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).