(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

About (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162855411) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	162855411
Molecular Formula	C36H58O8
Molecular Weight	618.85 g/mol
Exact Mass	618.41
IUPAC Name	(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CC1(C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@]6(C)CCC(O[C@@H]7OC(CO)C(O)C(O)C7O)C(C)(C)[C@H]6CC[C@]5(C)[C@@]4(C)CC2O)[C@@H]3C1
InChI	InChI=1S/C36H58O8/c1-30(2)14-15-35-19-42-36(23(35)16-30)13-9-22-32(5)11-10-25(44-29-28(41)27(40)26(39)20(18-37)43-29)31(3,4)21(32)8-12-33(22,6)34(36,7)17-24(35)38/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20?,21-,22+,23-,24?,25?,26?,27?,28?,29+,32-,33+,34-,35-,36+/m1/s1
InChIKey	BKOHGMNSMOBDJU-CYHYHNBYSA-N
XLogP	3.95
TPSA	128.84 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162855411) is (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@]6(C)CCC(O[C@@H]7OC(CO)C(O)C(O)C7O)C(C)(C)[C@H]6CC[C@]5(C)[C@@]4(C)CC2O)[C@@H]3C1.

What is the InChIKey of (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BKOHGMNSMOBDJU-CYHYHNBYSA-N. The full InChI is InChI=1S/C36H58O8/c1-30(2)14-15-35-19-42-36(23(35)16-30)13-9-22-32(5)11-10-25(44-29-28(41)27(40)26(39)20(18-37)43-29)31(3,4)21(32)8-12-33(22,6)34(36,7)17-24(35)38/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20?,21-,22+,23-,24?,25?,26?,27?,28?,29+,32-,33+,34-,35-,36+/m1/s1.

What are the key properties of (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 618.85 g/mol, XLogP of 3.95, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162855411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).