[(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

About [(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

[(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 (PubChem CID 162822791) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	162822791
Molecular Formula	C34H38O9
Molecular Weight	590.67 g/mol
Exact Mass	590.25
IUPAC Name	[(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
SMILES	C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@@]4(O)[C@@H](C[C@H](C)[C@@H]4O)[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1
InChI	InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1
InChIKey	VOVLVSQLMDTVFG-NKUBGPCUSA-N
XLogP	3.07
TPSA	127.21 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@@]4(O)[C@@H](C[C@H](C)[C@@H]4O)[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(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?

The InChIKey is VOVLVSQLMDTVFG-NKUBGPCUSA-N. The full InChI is InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 590.67 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 162822791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).