[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 153420122) has the molecular formula C50H80O28 and a molecular weight of 1129.16 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name	[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID	153420122
Molecular Formula	C50H80O28
Molecular Weight	1129.16 g/mol
Exact Mass	1128.48
IUPAC Name	[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILES	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2C[C@@H]1C(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3
InChI	InChI=1S/C50H80O28/c1-17-10-50-8-5-25-48(2,6-4-7-49(25,3)47(68)78-45-40(35(64)30(59)23(15-54)73-45)76-43-37(66)33(62)28(57)21(13-52)71-43)26(50)9-18(17)19(11-50)69-46-41(77-44-38(67)34(63)29(58)22(14-53)72-44)39(31(60)24(16-55)74-46)75-42-36(65)32(61)27(56)20(12-51)70-42/h18-46,51-67H,1,4-16H2,2-3H3/t18-,19?,20?,21?,22?,23?,24?,25-,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,48+,49+,50+/m0/s1
InChIKey	UZWWPKCQFXGXHM-AJWHNRCCSA-N
XLogP	-7.43
TPSA	453.28 Å²
H-Bond Donors	17
H-Bond Acceptors	28
Rotatable Bonds	15
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.16
LogP ≤ 5	-7.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 153420122) is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2C[C@@H]1C(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is UZWWPKCQFXGXHM-AJWHNRCCSA-N. The full InChI is InChI=1S/C50H80O28/c1-17-10-50-8-5-25-48(2,6-4-7-49(25,3)47(68)78-45-40(35(64)30(59)23(15-54)73-45)76-43-37(66)33(62)28(57)21(13-52)71-43)26(50)9-18(17)19(11-50)69-46-41(77-44-38(67)34(63)29(58)22(14-53)72-44)39(31(60)24(16-55)74-46)75-42-36(65)32(61)27(56)20(12-51)70-42/h18-46,51-67H,1,4-16H2,2-3H3/t18-,19?,20?,21?,22?,23?,24?,25-,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,48+,49+,50+/m0/s1.

What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?

Where does this data come from?

All data for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,12S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 153420122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).