(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H62O9 — CID 122184766

IUPAC(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(C)(C)CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1
InChIInChI=1S/C37H62O9/c1-33(2,43-7)15-8-16-37(42,20-44-32-31(41)30(40)29(39)26(19-38)46-32)22-13-17-35(5)21(22)9-10-24-28-23(14-18-36(24,35)6)34(3,4)27-12-11-25(28)45-27/h21-22,24-27,29-32,38-42H,8-20H2,1-7H3/t21-,22+,24-,25-,26-,27+,29-,30+,31-,32-,35-,36-,37-/m1/s1
InChIKeyYSIXMGRNQSLNKA-RUTXGAIWSA-N
MW650.89 g/mol
LogP4.26
Rot. Bonds10

About (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122184766) has the molecular formula C37H62O9 and a molecular weight of 650.89 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122184766
Molecular FormulaC37H62O9
Molecular Weight650.89 g/mol
Exact Mass650.44
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(C)(C)CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1
InChIInChI=1S/C37H62O9/c1-33(2,43-7)15-8-16-37(42,20-44-32-31(41)30(40)29(39)26(19-38)46-32)22-13-17-35(5)21(22)9-10-24-28-23(14-18-36(24,35)6)34(3,4)27-12-11-25(28)45-27/h21-22,24-27,29-32,38-42H,8-20H2,1-7H3/t21-,22+,24-,25-,26-,27+,29-,30+,31-,32-,35-,36-,37-/m1/s1
InChIKeyYSIXMGRNQSLNKA-RUTXGAIWSA-N
XLogP4.26
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.89
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122184766) is (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC(C)(C)CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YSIXMGRNQSLNKA-RUTXGAIWSA-N. The full InChI is InChI=1S/C37H62O9/c1-33(2,43-7)15-8-16-37(42,20-44-32-31(41)30(40)29(39)26(19-38)46-32)22-13-17-35(5)21(22)9-10-24-28-23(14-18-36(24,35)6)34(3,4)27-12-11-25(28)45-27/h21-22,24-27,29-32,38-42H,8-20H2,1-7H3/t21-,22+,24-,25-,26-,27+,29-,30+,31-,32-,35-,36-,37-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 650.89 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-6-methoxy-6-methyl-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122184766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).