(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

C27H34O8 — CID 162962333

IUPAC(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
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@H](C)C[C@@H]14)O2
InChIInChI=1S/C27H34O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-9,14-15,17-22,28-31H,1,10-12H2,2-4H3/t14-,15-,17+,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
InChIKeyFGGUAEKPLDMWSF-MUICQXKZSA-N
MW486.56 g/mol
LogP1.20
Rot. Bonds3

About (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

(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 (PubChem CID 162962333) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162962333
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name(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
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@H](C)C[C@@H]14)O2
InChIInChI=1S/C27H34O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-9,14-15,17-22,28-31H,1,10-12H2,2-4H3/t14-,15-,17+,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
InChIKeyFGGUAEKPLDMWSF-MUICQXKZSA-N
XLogP1.20
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@H](C)C[C@@H]14)O2.
What is the InChIKey of (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?
The InChIKey is FGGUAEKPLDMWSF-MUICQXKZSA-N. The full InChI is InChI=1S/C27H34O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-9,14-15,17-22,28-31H,1,10-12H2,2-4H3/t14-,15-,17+,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.56 g/mol, XLogP of 1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162962333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).