[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate

C26H42O7 — CID 46833115

IUPAC[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C26H42O7/c1-8-9-20(30)33-26(7)13-18(29)21(14(2)3)22-23(26)19-12-15(4)17(28)10-11-25(6,24(22)31-19)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyYXHDJJFBUUGCHE-XWJYJYPBSA-N
MW466.62 g/mol
LogP3.55
Rot. Bonds5

About [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate

[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (PubChem CID 46833115) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
PubChem CID46833115
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C26H42O7/c1-8-9-20(30)33-26(7)13-18(29)21(14(2)3)22-23(26)19-12-15(4)17(28)10-11-25(6,24(22)31-19)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyYXHDJJFBUUGCHE-XWJYJYPBSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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

Sclerophytin B
CID 14313366
Pachycladin C
CID 46833116
Austarlin B
CID 11190529
Simplexin A
CID 44179181
[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 21773067
Klysimplexin E
CID 44243660
Klysimplexin B
CID 44243824
Klysimplexin H
CID 44243827
Asbestinin 13
CID 387398
Asbestinin 17
CID 387400
Litophynin E
CID 21773066
Klysimplexin C
CID 44243659

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate (CID 46833115) is [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(=O)CCC)[C@@H]32)[C@](C)(OC(C)=O)CC[C@@H]1O.
What is the InChIKey of [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
The InChIKey is YXHDJJFBUUGCHE-XWJYJYPBSA-N. The full InChI is InChI=1S/C26H42O7/c1-8-9-20(30)33-26(7)13-18(29)21(14(2)3)22-23(26)19-12-15(4)17(28)10-11-25(6,24(22)31-19)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate?
[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-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 46833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).