[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

C24H34O8 — CID 20704706

IUPAC[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
SMILESC=C1C(O)C23[C@@H](CC[C@@H]1[C@@H]2OC(C)=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)20(14)32-13(3)26)19(28)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18?,19-,20-,22+,23?,24-/m0/s1
InChIKeyUIRWOQKIXTYUIY-GDUJNLKMSA-N
MW450.53 g/mol
LogP1.31
Rot. Bonds2

About [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate (PubChem CID 20704706) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID20704706
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
SMILESC=C1C(O)C23[C@@H](CC[C@@H]1[C@@H]2OC(C)=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)20(14)32-13(3)26)19(28)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18?,19-,20-,22+,23?,24-/m0/s1
InChIKeyUIRWOQKIXTYUIY-GDUJNLKMSA-N
XLogP1.31
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate with MolForge

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Related Compounds

(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
(16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate
CID 123518791
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
CID 11800302
[(1S,2S,5S,6R,8R,9S,10S,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 172653351
[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 56673384
[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 70697976
[(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(hydroxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 162858173
[(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 86581085
[(1S,2S,5S,8R,9R,10S,11R,12R,15S,18R)-15-acetyloxy-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 25023159

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The IUPAC name of [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate (CID 20704706) is [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The canonical SMILES for [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate is C=C1C(O)C23[C@@H](CC[C@@H]1[C@@H]2OC(C)=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The InChIKey is UIRWOQKIXTYUIY-GDUJNLKMSA-N. The full InChI is InChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)20(14)32-13(3)26)19(28)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18?,19-,20-,22+,23?,24-/m0/s1.
What are the key properties of [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate is sourced from PubChem (CID 20704706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).