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

C26H42O7 — CID 11190529

IUPAC[(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESC=C1C[C@@]2(O)O[C@H]([C@@H]3[C@@H](C(C)C)CC[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H42O7/c1-8-9-20(28)32-25(7)13-10-18(15(2)3)21-22(25)26(30)14-16(4)19(31-17(5)27)11-12-24(6,29)23(21)33-26/h15,18-19,21-23,29-30H,4,8-14H2,1-3,5-7H3/t18-,19+,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyMOLHYXXXUDUQTC-HSKZKXPYSA-N
MW466.62 g/mol
LogP3.90
Rot. Bonds5

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

[(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (PubChem CID 11190529) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
PubChem CID11190529
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESC=C1C[C@@]2(O)O[C@H]([C@@H]3[C@@H](C(C)C)CC[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H42O7/c1-8-9-20(28)32-25(7)13-10-18(15(2)3)21-22(25)26(30)14-16(4)19(31-17(5)27)11-12-24(6,29)23(21)33-26/h15,18-19,21-23,29-30H,4,8-14H2,1-3,5-7H3/t18-,19+,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyMOLHYXXXUDUQTC-HSKZKXPYSA-N
XLogP3.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 14313366
Pachycladin B
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Pachycladin C
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Pachycladin E
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Simplexin A
CID 44179181
Klysimplexin E
CID 44243660
Klysimplexin H
CID 44243827
[(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 46888463
Asbestinin 13
CID 387398
Asbestinin 17
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Litophynin E
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Klysimplexin C
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The IUPAC name of [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (CID 11190529) is [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate.
What is the SMILES notation for [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The canonical SMILES for [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate is C=C1C[C@@]2(O)O[C@H]([C@@H]3[C@@H](C(C)C)CC[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(O)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The InChIKey is MOLHYXXXUDUQTC-HSKZKXPYSA-N. The full InChI is InChI=1S/C26H42O7/c1-8-9-20(28)32-25(7)13-10-18(15(2)3)21-22(25)26(30)14-16(4)19(31-17(5)27)11-12-24(6,29)23(21)33-26/h15,18-19,21-23,29-30H,4,8-14H2,1-3,5-7H3/t18-,19+,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
[(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate has a molecular weight of 466.62 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6R,7R,8R,9R,12S)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate is sourced from PubChem (CID 11190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).