2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162849960) has the molecular formula C57H94O27 and a molecular weight of 1211.35 g/mol. Its IUPAC name is 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID	162849960
Molecular Formula	C57H94O27
Molecular Weight	1211.35 g/mol
Exact Mass	1210.60
IUPAC Name	2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES	COC1OC(OCC(C)CCC2(OC)OC3CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O
InChI	InChI=1S/C57H94O27/c1-22(20-74-51-42(68)39(65)41(67)49(72-6)83-51)10-15-57(73-7)23(2)34-31(84-57)17-29-27-9-8-25-16-26(11-13-55(25,4)28(27)12-14-56(29,34)5)77-54-48(82-52-43(69)38(64)35(61)24(3)76-52)44(70)46(33(19-59)79-54)80-53-45(71)47(37(63)32(18-58)78-53)81-50-40(66)36(62)30(60)21-75-50/h8,22-24,26-54,58-71H,9-21H2,1-7H3
InChIKey	NJZWMDVWKHXLNQ-UHFFFAOYSA-N
XLogP	-3.28
TPSA	403.21 Å²
H-Bond Donors	14
H-Bond Acceptors	27
Rotatable Bonds	18
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.35
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162849960) is 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is COC1OC(OCC(C)CCC2(OC)OC3CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O.

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

The InChIKey is NJZWMDVWKHXLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94O27/c1-22(20-74-51-42(68)39(65)41(67)49(72-6)83-51)10-15-57(73-7)23(2)34-31(84-57)17-29-27-9-8-25-16-26(11-13-55(25,4)28(27)12-14-56(29,34)5)77-54-48(82-52-43(69)38(64)35(61)24(3)76-52)44(70)46(33(19-59)79-54)80-53-45(71)47(37(63)32(18-58)78-53)81-50-40(66)36(62)30(60)21-75-50/h8,22-24,26-54,58-71H,9-21H2,1-7H3.

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

Where does this data come from?

All data for 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).