[(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

C34H36O10 — CID 11592470

IUPAC[(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
SMILESC=C(C)[C@]12OC3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-27,29,35-36,38-39H,1,16H2,2-4H3/t19-,22?,23+,24?,25-,26+,27+,29-,30+,31-,32-,33+,34?/m1/s1
InChIKeySMDBUFUJZPXXCU-VJJBJCDTSA-N
MW604.65 g/mol
LogP1.96
Rot. Bonds5

About [(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

[(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 (PubChem CID 11592470) has the molecular formula C34H36O10 and a molecular weight of 604.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11592470
Molecular FormulaC34H36O10
Molecular Weight604.65 g/mol
Exact Mass604.23
IUPAC Name[(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
SMILESC=C(C)[C@]12OC3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-27,29,35-36,38-39H,1,16H2,2-4H3/t19-,22?,23+,24?,25-,26+,27+,29-,30+,31-,32-,33+,34?/m1/s1
InChIKeySMDBUFUJZPXXCU-VJJBJCDTSA-N
XLogP1.96
TPSA147.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@]12OC3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is SMDBUFUJZPXXCU-VJJBJCDTSA-N. The full InChI is InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-27,29,35-36,38-39H,1,16H2,2-4H3/t19-,22?,23+,24?,25-,26+,27+,29-,30+,31-,32-,33+,34?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 604.65 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11592470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).