[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 161202799) has the molecular formula C50H80O28 and a molecular weight of 1129.16 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name	[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID	161202799
Molecular Formula	C50H80O28
Molecular Weight	1129.16 g/mol
Exact Mass	1128.48
IUPAC Name	[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2CC[C@]1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3
InChI	InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,25(49)6-10-50(18,17-49)78-45-39(34(64)29(59)22(15-54)73-45)75-42-36(66)32(62)27(57)20(13-52)70-42)7-4-8-48(24,3)46(68)77-44-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)72-44)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19?,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?,47+,48+,49+,50-/m0/s1
InChIKey	UVEXXGCDHRQTHO-JADCAWCBSA-N
XLogP	-7.29
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	-7.29
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 [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 161202799) is [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)[C@@H]2CC[C@]1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is UVEXXGCDHRQTHO-JADCAWCBSA-N. The full InChI is InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,25(49)6-10-50(18,17-49)78-45-39(34(64)29(59)22(15-54)73-45)75-42-36(66)32(62)27(57)20(13-52)70-42)7-4-8-48(24,3)46(68)77-44-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)72-44)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19?,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?,47+,48+,49+,50-/m0/s1.

What are the key properties of [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

Where does this data come from?

All data for [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 161202799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).