2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

About 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162939825) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	162939825
Molecular Formula	C42H72O14
Molecular Weight	801.02 g/mol
Exact Mass	800.49
IUPAC Name	2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CC(C)C(O)CCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35C(O)CC12C
InChI	InChI=1S/C42H72O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-37,43-52H,8-18H2,1-7H3
InChIKey	HOYODSXPOMCWPE-UHFFFAOYSA-N
XLogP	0.81
TPSA	239.22 Å²
H-Bond Donors	10
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162939825) is 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C(O)CCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35C(O)CC12C.

What is the InChIKey of 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HOYODSXPOMCWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-37,43-52H,8-18H2,1-7H3.

What are the key properties of 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 0.81, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162939825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).