(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate

C34H40O10 — CID 163047630

IUPAC(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate
SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(COC(=O)c1ccccc1)C(O)C1(O)C(O)C(C)CC14)O2
InChIInChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3
InChIKeyGJDBMFKJSZJSLK-UHFFFAOYSA-N
MW608.68 g/mol
LogP2.02
Rot. Bonds5

About (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate

(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate (PubChem CID 163047630) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate.

Molecular Properties

Compound Name(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate
PubChem CID163047630
Molecular FormulaC34H40O10
Molecular Weight608.68 g/mol
Exact Mass608.26
IUPAC Name(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate
SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(COC(=O)c1ccccc1)C(O)C1(O)C(O)C(C)CC14)O2
InChIInChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3
InChIKeyGJDBMFKJSZJSLK-UHFFFAOYSA-N
XLogP2.02
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate with MolForge

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Related Compounds

[(1R,4S,5S,6R,7S,8R,10S,12R,16R,18R)-5,6,7-trihydroxy-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-8-yl]methyl benzoate
CID 163520889
[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl (E)-dec-2-enoate
CID 163185432
(1R,2S,4R,5S,6R,7S,8R,10S,11R,12R,14S,16R,18R)-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecane-5,6,7-triol
CID 162962333
[(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate
CID 162965887
[6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate
CID 162965886
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (E)-3-phenylprop-2-enoate
CID 56958439
[(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate
CID 162822791
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 56958438
(3,7-diacetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-19-yl) benzoate
CID 162908751
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
CID 10349330
[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate
CID 90857381
[(1R,6R,7S,8R,10S,11S,12S,16R,17R,18R)-5,6,7-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
CID 11592470

Frequently Asked Questions

What is the IUPAC name of (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate?
The IUPAC name of (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate (CID 163047630) is (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate.
What is the SMILES notation for (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate?
The canonical SMILES for (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate is C=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(COC(=O)c1ccccc1)C(O)C1(O)C(O)C(C)CC14)O2.
What is the InChIKey of (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate?
The InChIKey is GJDBMFKJSZJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3.
What are the key properties of (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate?
(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate has a molecular weight of 608.68 g/mol, XLogP of 2.02, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate is sourced from PubChem (CID 163047630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).