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

C26H44O7 — CID 46832819

IUPAC[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1
InChIInChI=1S/C26H44O7/c1-8-9-20(29)33-25(6)12-10-17(15(2)3)21-22(25)18-14-24(5,30)19(28)11-13-26(7,23(21)31-18)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyIKMLIWKJERYTTE-LAHAHQCCSA-N
MW468.63 g/mol
LogP3.77
Rot. Bonds5

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

[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (PubChem CID 46832819) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
PubChem CID46832819
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1
InChIInChI=1S/C26H44O7/c1-8-9-20(29)33-25(6)12-10-17(15(2)3)21-22(25)18-14-24(5,30)19(28)11-13-26(7,23(21)31-18)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyIKMLIWKJERYTTE-LAHAHQCCSA-N
XLogP3.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (CID 46832819) is [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate.
What is the SMILES notation for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The canonical SMILES for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate is CCCC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The InChIKey is IKMLIWKJERYTTE-LAHAHQCCSA-N. The full InChI is InChI=1S/C26H44O7/c1-8-9-20(29)33-25(6)12-10-17(15(2)3)21-22(25)18-14-24(5,30)19(28)11-13-26(7,23(21)31-18)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate has a molecular weight of 468.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate is sourced from PubChem (CID 46832819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).