2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C48H78O16 — CID 16745533

About 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 16745533) has the molecular formula C48H78O16 and a molecular weight of 911.14 g/mol. Its IUPAC name is 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 16745533
• Molecular Formula: C48H78O16
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.53
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(OC3C(O[C@H]4CC[C@]5(C)C6C=C[C@]78OC[C@@]9(CC[C@@H](C)C(C)C97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)OC(C)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H78O16/c1-21-10-16-47-20-58-48(39(47)22(21)2)17-12-27-44(7)14-13-29(43(5,6)26(44)11-15-45(27,8)46(48,9)18-28(47)50)62-41-37(34(55)31(52)24(4)60-41)64-42-38(35(56)32(53)25(19-49)61-42)63-40-36(57)33(54)30(51)23(3)59-40/h12,17,21-42,49-57H,10-11,13-16,18-20H2,1-9H3/t21-,22?,23?,24?,25?,26+,27?,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44+,45-,46+,47+,48+/m1/s1
• InChIKey: YYFFLJVNDZHSNP-GGKFPNQPSA-N
• XLogP: 1.51
• TPSA: 246.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 16745533) is 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(OC3C(O[C@H]4CC[C@]5(C)C6C=C[C@]78OC[C@@]9(CC[C@@H](C)C(C)C97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)OC(C)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is YYFFLJVNDZHSNP-GGKFPNQPSA-N. The full InChI is InChI=1S/C48H78O16/c1-21-10-16-47-20-58-48(39(47)22(21)2)17-12-27-44(7)14-13-29(43(5,6)26(44)11-15-45(27,8)46(48,9)18-28(47)50)62-41-37(34(55)31(52)24(4)60-41)64-42-38(35(56)32(53)25(19-49)61-42)63-40-36(57)33(54)30(51)23(3)59-40/h12,17,21-42,49-57H,10-11,13-16,18-20H2,1-9H3/t21-,22?,23?,24?,25?,26+,27?,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44+,45-,46+,47+,48+/m1/s1.

What are the key properties of 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 911.14 g/mol, XLogP of 1.51, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 16745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).