2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C57H94O27 — CID 163017637

About 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163017637) has the molecular formula C57H94O27 and a molecular weight of 1211.35 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163017637
• Molecular Formula: C57H94O27
• Molecular Weight: 1211.35 g/mol
• Exact Mass: 1210.60
• IUPAC Name: 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C57H94O27/c1-21(20-74-50-42(68)40(66)37(63)31(17-58)78-50)9-14-57(73)22(2)34-30(84-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)77-54-49(83-52-44(70)39(65)36(62)24(4)76-52)46(72)48(33(19-60)80-54)82-53-45(71)41(67)47(32(18-59)79-53)81-51-43(69)38(64)35(61)23(3)75-51/h7,21-24,26-54,58-73H,8-20H2,1-6H3
• InChIKey: UVILLBVFLBDIEB-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 425.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.35
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163017637) is 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is UVILLBVFLBDIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94O27/c1-21(20-74-50-42(68)40(66)37(63)31(17-58)78-50)9-14-57(73)22(2)34-30(84-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)77-54-49(83-52-44(70)39(65)36(62)24(4)76-52)46(72)48(33(19-60)80-54)82-53-45(71)41(67)47(32(18-59)79-53)81-51-43(69)38(64)35(61)23(3)75-51/h7,21-24,26-54,58-73H,8-20H2,1-6H3.

What are the key properties of 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1211.35 g/mol, XLogP of -4.16, 17 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163017637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).