[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate

C36H60O14 — CID 177398964

IUPAC[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](COC[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O
InChIInChI=1S/C36H60O14/c1-23-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-30(39)50-35-29(22-46-25(3)38)48-27(33(42)34(35)43)20-44-19-26-31(40)32(41)28(21-45-24(2)37)49-36(26)47-23/h4-5,23,26-29,31-36,40-43H,6-22H2,1-3H3/b5-4-/t23?,26-,27+,28-,29-,31-,32-,33+,34-,35-,36-/m1/s1
InChIKeyKTHOOLLXGPLGHU-TWTIGJASSA-N
MW716.86 g/mol
LogP2.64
Rot. Bonds4

About [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate

[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate (PubChem CID 177398964) has the molecular formula C36H60O14 and a molecular weight of 716.86 g/mol. Its IUPAC name is [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate
PubChem CID177398964
Molecular FormulaC36H60O14
Molecular Weight716.86 g/mol
Exact Mass716.40
IUPAC Name[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](COC[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O
InChIInChI=1S/C36H60O14/c1-23-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-30(39)50-35-29(22-46-25(3)38)48-27(33(42)34(35)43)20-44-19-26-31(40)32(41)28(21-45-24(2)37)49-36(26)47-23/h4-5,23,26-29,31-36,40-43H,6-22H2,1-3H3/b5-4-/t23?,26-,27+,28-,29-,31-,32-,33+,34-,35-,36-/m1/s1
InChIKeyKTHOOLLXGPLGHU-TWTIGJASSA-N
XLogP2.64
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
CID 132501519
(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one
CID 165367539
[(2R,3R,4R,4aS,8aR)-3,4-diacetyloxy-6-oxo-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl acetate
CID 132565621
(6Z,12S)-12-methyl-1-oxacyclododec-6-en-2-one
CID 163188101
(10Z,13Z)-18-methyl-1-oxacyclooctadeca-10,13-dien-2-one
CID 165161785
(8E,10S,14S)-10-hydroxy-14-methyl-1-oxacyclotetradec-8-en-2-one
CID 135056835
(7Z)-16-ethyl-1-oxacyclohexadec-7-en-2-one
CID 87224940
[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate
CID 167524351
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
(15S)-15-methyl-oxacyclopentadecan-2-one
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CID 10583234

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate?
The IUPAC name of [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate (CID 177398964) is [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate.
What is the SMILES notation for [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate?
The canonical SMILES for [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](COC[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O.
What is the InChIKey of [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate?
The InChIKey is KTHOOLLXGPLGHU-TWTIGJASSA-N. The full InChI is InChI=1S/C36H60O14/c1-23-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-30(39)50-35-29(22-46-25(3)38)48-27(33(42)34(35)43)20-44-19-26-31(40)32(41)28(21-45-24(2)37)49-36(26)47-23/h4-5,23,26-29,31-36,40-43H,6-22H2,1-3H3/b5-4-/t23?,26-,27+,28-,29-,31-,32-,33+,34-,35-,36-/m1/s1.
What are the key properties of [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate?
[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate has a molecular weight of 716.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate is sourced from PubChem (CID 177398964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).