[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate

C22H28O7 — CID 122371387

IUPAC[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](C[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O
InChIInChI=1S/C22H28O7/c1-10-12-8-21(18(10)29-11(2)23)14(7-13(12)24)20-9-28-22(21,27)17(26)16(20)19(3,4)6-5-15(20)25/h5-6,12-14,16-18,24,26-27H,1,7-9H2,2-4H3/t12-,13-,14+,16-,17+,18-,20-,21+,22-/m1/s1
InChIKeyQHMULQUCGWZVGP-RVOKNDJHSA-N
MW404.46 g/mol
LogP0.72
Rot. Bonds1

About [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate

[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate (PubChem CID 122371387) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
PubChem CID122371387
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](C[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O
InChIInChI=1S/C22H28O7/c1-10-12-8-21(18(10)29-11(2)23)14(7-13(12)24)20-9-28-22(21,27)17(26)16(20)19(3,4)6-5-15(20)25/h5-6,12-14,16-18,24,26-27H,1,7-9H2,2-4H3/t12-,13-,14+,16-,17+,18-,20-,21+,22-/m1/s1
InChIKeyQHMULQUCGWZVGP-RVOKNDJHSA-N
XLogP0.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate with MolForge

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Related Compounds

(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
(1S,5S,8R,9S,10S,18R)-9,10,18-trihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-6,2'-aziridine]-7,15-dione
CID 130307558
(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
CID 130307582
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
CID 16655353
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
[(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,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
(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
[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610565
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate?
The IUPAC name of [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate (CID 122371387) is [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate?
The canonical SMILES for [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate is C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](C[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O.
What is the InChIKey of [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate?
The InChIKey is QHMULQUCGWZVGP-RVOKNDJHSA-N. The full InChI is InChI=1S/C22H28O7/c1-10-12-8-21(18(10)29-11(2)23)14(7-13(12)24)20-9-28-22(21,27)17(26)16(20)19(3,4)6-5-15(20)25/h5-6,12-14,16-18,24,26-27H,1,7-9H2,2-4H3/t12-,13-,14+,16-,17+,18-,20-,21+,22-/m1/s1.
What are the key properties of [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate?
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate has a molecular weight of 404.46 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate is sourced from PubChem (CID 122371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).