[(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

C34H38O9 — CID 163520889

IUPAC[(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
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(OC1C3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)C4C[C@H](C)[C@@H]1O)O2
InChIInChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23?,24?,25-,26?,27-,29+,30+,31-,32+,33-,34?/m0/s1
InChIKeyDKRXIDRIIJZHJE-OJRUPHTRSA-N
MW590.67 g/mol
LogP3.07
Rot. Bonds5

About [(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

[(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 (PubChem CID 163520889) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163520889
Molecular FormulaC34H38O9
Molecular Weight590.67 g/mol
Exact Mass590.25
IUPAC Name[(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
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(OC1C3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)C4C[C@H](C)[C@@H]1O)O2
InChIInChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23?,24?,25-,26?,27-,29+,30+,31-,32+,33-,34?/m0/s1
InChIKeyDKRXIDRIIJZHJE-OJRUPHTRSA-N
XLogP3.07
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(OC1C3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)C4C[C@H](C)[C@@H]1O)O2.
What is the InChIKey of [(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?
The InChIKey is DKRXIDRIIJZHJE-OJRUPHTRSA-N. The full InChI is InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23?,24?,25-,26?,27-,29+,30+,31-,32+,33-,34?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 590.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163520889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).