[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate

C33H53BrO7 — CID 11479238

IUPAC[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
SMILESCC[C@@H](C(C)C)C(Br)C(O)[C@@H](C)[C@H]1CCC2C3COC(=O)C4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H53BrO7/c1-9-21(17(2)3)29(34)30(37)18(4)23-10-11-24-22-16-39-31(38)26-14-27(40-19(5)35)28(41-20(6)36)15-33(26,8)25(22)12-13-32(23,24)7/h17-18,21-30,37H,9-16H2,1-8H3/t18-,21-,22?,23+,24?,25?,26?,27-,28+,29?,30?,32+,33+/m0/s1
InChIKeyJELNELZDSKDRQN-NYAQFNTHSA-N
MW641.68 g/mol
LogP6.32
Rot. Bonds8

About [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate

[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate (PubChem CID 11479238) has the molecular formula C33H53BrO7 and a molecular weight of 641.68 g/mol. Its IUPAC name is [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
PubChem CID11479238
Molecular FormulaC33H53BrO7
Molecular Weight641.68 g/mol
Exact Mass640.30
IUPAC Name[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
SMILESCC[C@@H](C(C)C)C(Br)C(O)[C@@H](C)[C@H]1CCC2C3COC(=O)C4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H53BrO7/c1-9-21(17(2)3)29(34)30(37)18(4)23-10-11-24-22-16-39-31(38)26-14-27(40-19(5)35)28(41-20(6)36)15-33(26,8)25(22)12-13-32(23,24)7/h17-18,21-30,37H,9-16H2,1-8H3/t18-,21-,22?,23+,24?,25?,26?,27-,28+,29?,30?,32+,33+/m0/s1
InChIKeyJELNELZDSKDRQN-NYAQFNTHSA-N
XLogP6.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-3-bromo-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate
CID 11331170
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491
(2R,4R,5S,7S,15R,16S)-15-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 20835641
[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate
CID 45479359
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-4-methoxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10896313
[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate
CID 15240908
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate (CID 11479238) is [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate is CC[C@@H](C(C)C)C(Br)C(O)[C@@H](C)[C@H]1CCC2C3COC(=O)C4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
The InChIKey is JELNELZDSKDRQN-NYAQFNTHSA-N. The full InChI is InChI=1S/C33H53BrO7/c1-9-21(17(2)3)29(34)30(37)18(4)23-10-11-24-22-16-39-31(38)26-14-27(40-19(5)35)28(41-20(6)36)15-33(26,8)25(22)12-13-32(23,24)7/h17-18,21-30,37H,9-16H2,1-8H3/t18-,21-,22?,23+,24?,25?,26?,27-,28+,29?,30?,32+,33+/m0/s1.
What are the key properties of [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate?
[(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate has a molecular weight of 641.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,15R,16S)-4-acetyloxy-15-[(2S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 11479238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).