[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

C28H44O10 — CID 163111958

IUPAC[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H]([C@@H](C)COC(C)=O)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]3O
InChIInChI=1S/C28H44O10/c1-8-9-21(32)38-27(6)11-10-20(31)28(7,34)25(33)24-22-15(3)19(36-17(5)30)12-18(23(22)26(27)37-24)14(2)13-35-16(4)29/h14,18-20,22-26,31,33-34H,3,8-13H2,1-2,4-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKeyOMKJLZHQDDQHBS-BFYKZALZSA-N
MW540.65 g/mol
LogP2.06
Rot. Bonds7

About [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (PubChem CID 163111958) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
PubChem CID163111958
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H]([C@@H](C)COC(C)=O)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]3O
InChIInChI=1S/C28H44O10/c1-8-9-21(32)38-27(6)11-10-20(31)28(7,34)25(33)24-22-15(3)19(36-17(5)30)12-18(23(22)26(27)37-24)14(2)13-35-16(4)29/h14,18-20,22-26,31,33-34H,3,8-13H2,1-2,4-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKeyOMKJLZHQDDQHBS-BFYKZALZSA-N
XLogP2.06
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate with MolForge

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Related Compounds

[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786
[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 162870722
[(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-acetyloxypropan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] butanoate
CID 71574093
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate
CID 75212142
[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
CID 163148488

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The IUPAC name of [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (CID 163111958) is [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.
What is the SMILES notation for [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The canonical SMILES for [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is C=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2[C@@H]([C@@H](C)COC(C)=O)C[C@@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]3O.
What is the InChIKey of [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The InChIKey is OMKJLZHQDDQHBS-BFYKZALZSA-N. The full InChI is InChI=1S/C28H44O10/c1-8-9-21(32)38-27(6)11-10-20(31)28(7,34)25(33)24-22-15(3)19(36-17(5)30)12-18(23(22)26(27)37-24)14(2)13-35-16(4)29/h14,18-20,22-26,31,33-34H,3,8-13H2,1-2,4-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,26+,27+,28+/m0/s1.
What are the key properties of [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate has a molecular weight of 540.65 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is sourced from PubChem (CID 163111958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).