N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

C26H33NO10 — CID 58658590

IUPACN-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H33NO10/c1-12(29)27-17-8-5-13-9-18(33-2)24(34-3)25(35-4)20(13)15-7-6-14(10-16(15)17)36-26-23(32)22(31)21(30)19(11-28)37-26/h6-7,9-10,17,19,21-23,26,28,30-32H,5,8,11H2,1-4H3,(H,27,29)/t17-,19+,21+,22-,23+,26-/m0/s1
InChIKeyMCCOTHXYUWRAQE-ZRKYISPFSA-N
MW519.55 g/mol
LogP0.68
Rot. Bonds7

About N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (PubChem CID 58658590) has the molecular formula C26H33NO10 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.

Molecular Properties

Compound NameN-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
PubChem CID58658590
Molecular FormulaC26H33NO10
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC NameN-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H33NO10/c1-12(29)27-17-8-5-13-9-18(33-2)24(34-3)25(35-4)20(13)15-7-6-14(10-16(15)17)36-26-23(32)22(31)21(30)19(11-28)37-26/h6-7,9-10,17,19,21-23,26,28,30-32H,5,8,11H2,1-4H3,(H,27,29)/t17-,19+,21+,22-,23+,26-/m0/s1
InChIKeyMCCOTHXYUWRAQE-ZRKYISPFSA-N
XLogP0.68
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71315384
(7S)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 122197299
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[3,4-dimethoxy-15-methylsulfanyl-13-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.6.0.02,7]heptadeca-1(17),2,4,6,11,15-hexaenyl]acetamide
CID 123307447
(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
CID 160506974
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
(7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 97298439
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(dimethylamino)acetamide
CID 58658602

Frequently Asked Questions

What is the IUPAC name of N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The IUPAC name of N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (CID 58658590) is N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.
What is the SMILES notation for N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The canonical SMILES for N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The InChIKey is MCCOTHXYUWRAQE-ZRKYISPFSA-N. The full InChI is InChI=1S/C26H33NO10/c1-12(29)27-17-8-5-13-9-18(33-2)24(34-3)25(35-4)20(13)15-7-6-14(10-16(15)17)36-26-23(32)22(31)21(30)19(11-28)37-26/h6-7,9-10,17,19,21-23,26,28,30-32H,5,8,11H2,1-4H3,(H,27,29)/t17-,19+,21+,22-,23+,26-/m0/s1.
What are the key properties of N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is sourced from PubChem (CID 58658590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).