(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

C38H42O11 — CID 162908751

IUPAC(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
SMILESC=C(C)C12OC3(c4ccccc4)OC1C(C)C1(O)C(C(OC(C)=O)C4(C)OC5(C(OC(C)=O)C(C)CC15)C4OC(=O)c1ccccc1)C2O3
InChIInChI=1S/C38H42O11/c1-19(2)36-29-21(4)35(42)26-18-20(3)28(43-22(5)39)37(26)33(45-32(41)24-14-10-8-11-15-24)34(7,48-37)30(44-23(6)40)27(35)31(36)47-38(46-29,49-36)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,42H,1,18H2,2-7H3
InChIKeyWNPJCCBGGBXPSC-UHFFFAOYSA-N
MW674.74 g/mol
LogP4.21
Rot. Bonds6

About (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

(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 (PubChem CID 162908751) has the molecular formula C38H42O11 and a molecular weight of 674.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162908751
Molecular FormulaC38H42O11
Molecular Weight674.74 g/mol
Exact Mass674.27
IUPAC Name(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
SMILESC=C(C)C12OC3(c4ccccc4)OC1C(C)C1(O)C(C(OC(C)=O)C4(C)OC5(C(OC(C)=O)C(C)CC15)C4OC(=O)c1ccccc1)C2O3
InChIInChI=1S/C38H42O11/c1-19(2)36-29-21(4)35(42)26-18-20(3)28(43-22(5)39)37(26)33(45-32(41)24-14-10-8-11-15-24)34(7,48-37)30(44-23(6)40)27(35)31(36)47-38(46-29,49-36)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,42H,1,18H2,2-7H3
InChIKeyWNPJCCBGGBXPSC-UHFFFAOYSA-N
XLogP4.21
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,17S,19R)-3-acetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-19-phenylmethoxy-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-7-yl] acetate
CID 86576333
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
CID 162957483
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
CID 46854800
[(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,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
CID 86576332
[(1R,2R,4R,6S,7S,8S,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-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] acetate
CID 163010595
[(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
[(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
(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
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-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] 3-methylbutanoate
CID 46854801
[(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,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate
CID 11966350

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C12OC3(c4ccccc4)OC1C(C)C1(O)C(C(OC(C)=O)C4(C)OC5(C(OC(C)=O)C(C)CC15)C4OC(=O)c1ccccc1)C2O3.
What is the InChIKey of (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?
The InChIKey is WNPJCCBGGBXPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O11/c1-19(2)36-29-21(4)35(42)26-18-20(3)28(43-22(5)39)37(26)33(45-32(41)24-14-10-8-11-15-24)34(7,48-37)30(44-23(6)40)27(35)31(36)47-38(46-29,49-36)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,42H,1,18H2,2-7H3.
What are the key properties of (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?
(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 has a molecular weight of 674.74 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162908751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).