[(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

C38H44O10 — CID 86576333

IUPAC[(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
SMILESC=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@]4(C)O[C@@]5([C@@H]4OCc4ccccc4)[C@@H](OC(C)=O)[C@@H](C)C[C@H]5[C@@]1(O)[C@H](C)[C@@H]2O3
InChIInChI=1S/C38H44O10/c1-20(2)36-30-22(4)35(41)27-18-21(3)29(43-23(5)39)37(27)33(42-19-25-14-10-8-11-15-25)34(7,47-37)31(44-24(6)40)28(35)32(36)46-38(45-30,48-36)26-16-12-9-13-17-26/h8-17,21-22,27-33,41H,1,18-19H2,2-7H3/t21-,22+,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38?/m0/s1
InChIKeyCHOMLNDEBMBYSM-JDSHCZPNSA-N
MW660.76 g/mol
LogP4.57
Rot. Bonds7

About [(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

[(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 (PubChem CID 86576333) has the molecular formula C38H44O10 and a molecular weight of 660.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86576333
Molecular FormulaC38H44O10
Molecular Weight660.76 g/mol
Exact Mass660.29
IUPAC Name[(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
SMILESC=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@]4(C)O[C@@]5([C@@H]4OCc4ccccc4)[C@@H](OC(C)=O)[C@@H](C)C[C@H]5[C@@]1(O)[C@H](C)[C@@H]2O3
InChIInChI=1S/C38H44O10/c1-20(2)36-30-22(4)35(41)27-18-21(3)29(43-23(5)39)37(27)33(42-19-25-14-10-8-11-15-25)34(7,47-37)31(44-24(6)40)28(35)32(36)46-38(45-30,48-36)26-16-12-9-13-17-26/h8-17,21-22,27-33,41H,1,18-19H2,2-7H3/t21-,22+,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38?/m0/s1
InChIKeyCHOMLNDEBMBYSM-JDSHCZPNSA-N
XLogP4.57
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.76
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,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,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,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,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,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,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,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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@]4(C)O[C@@]5([C@@H]4OCc4ccccc4)[C@@H](OC(C)=O)[C@@H](C)C[C@H]5[C@@]1(O)[C@H](C)[C@@H]2O3.
What is the InChIKey of [(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?
The InChIKey is CHOMLNDEBMBYSM-JDSHCZPNSA-N. The full InChI is InChI=1S/C38H44O10/c1-20(2)36-30-22(4)35(41)27-18-21(3)29(43-23(5)39)37(27)33(42-19-25-14-10-8-11-15-25)34(7,47-37)31(44-24(6)40)28(35)32(36)46-38(45-30,48-36)26-16-12-9-13-17-26/h8-17,21-22,27-33,41H,1,18-19H2,2-7H3/t21-,22+,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 660.76 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).