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

C27H30O7 — CID 134286261

IUPAC[(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccccc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C27H30O7/c1-14-16-9-10-17-25-13-33-27(32,21(30)19(25)24(2,3)12-11-18(25)28)26(17,20(14)29)22(16)34-23(31)15-7-5-4-6-8-15/h4-8,16-17,19,21-22,30,32H,1,9-13H2,2-3H3/t16-,17-,19+,21-,22+,25+,26-,27+/m0/s1
InChIKeyUBNXGMYFKLPVOA-YCUOEASZSA-N
MW466.53 g/mol
LogP2.45
Rot. Bonds2

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

[(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate (PubChem CID 134286261) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate
PubChem CID134286261
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name[(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccccc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C27H30O7/c1-14-16-9-10-17-25-13-33-27(32,21(30)19(25)24(2,3)12-11-18(25)28)26(17,20(14)29)22(16)34-23(31)15-7-5-4-6-8-15/h4-8,16-17,19,21-22,30,32H,1,9-13H2,2-3H3/t16-,17-,19+,21-,22+,25+,26-,27+/m0/s1
InChIKeyUBNXGMYFKLPVOA-YCUOEASZSA-N
XLogP2.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate?
The IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate (CID 134286261) is [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate.
What is the SMILES notation for [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate?
The canonical SMILES for [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate is C=C1C(=O)[C@]23[C@H](OC(=O)c4ccccc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate?
The InChIKey is UBNXGMYFKLPVOA-YCUOEASZSA-N. The full InChI is InChI=1S/C27H30O7/c1-14-16-9-10-17-25-13-33-27(32,21(30)19(25)24(2,3)12-11-18(25)28)26(17,20(14)29)22(16)34-23(31)15-7-5-4-6-8-15/h4-8,16-17,19,21-22,30,32H,1,9-13H2,2-3H3/t16-,17-,19+,21-,22+,25+,26-,27+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate?
[(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate has a molecular weight of 466.53 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzoate is sourced from PubChem (CID 134286261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).