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

C28H35NO10S — CID 123307447

IUPACN-[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
SMILESCOc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)C1=CC=C(SC)CC(=O)C=C1C(NC(C)=O)CC2
InChIInChI=1S/C28H35NO10S/c1-13(31)29-19-8-5-14-9-20(38-28-25(35)24(34)23(33)21(12-30)39-28)26(36-2)27(37-3)22(14)17-7-6-16(40-4)10-15(32)11-18(17)19/h6-7,9,11,19,21,23-25,28,30,33-35H,5,8,10,12H2,1-4H3,(H,29,31)
InChIKeyHKUUOMUERVCSGJ-UHFFFAOYSA-N
MW577.65 g/mol
LogP0.86
Rot. Bonds7

About 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

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 (PubChem CID 123307447) has the molecular formula C28H35NO10S and a molecular weight of 577.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123307447
Molecular FormulaC28H35NO10S
Molecular Weight577.65 g/mol
Exact Mass577.20
IUPAC NameN-[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
SMILESCOc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)C1=CC=C(SC)CC(=O)C=C1C(NC(C)=O)CC2
InChIInChI=1S/C28H35NO10S/c1-13(31)29-19-8-5-14-9-20(38-28-25(35)24(34)23(33)21(12-30)39-28)26(36-2)27(37-3)22(14)17-7-6-16(40-4)10-15(32)11-18(17)19/h6-7,9,11,19,21,23-25,28,30,33-35H,5,8,10,12H2,1-4H3,(H,29,31)
InChIKeyHKUUOMUERVCSGJ-UHFFFAOYSA-N
XLogP0.86
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102128787
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol
CID 102128788
5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 163023978
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
N-[2-[[18-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 4839436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)C1=CC=C(SC)CC(=O)C=C1C(NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is HKUUOMUERVCSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO10S/c1-13(31)29-19-8-5-14-9-20(38-28-25(35)24(34)23(33)21(12-30)39-28)26(36-2)27(37-3)22(14)17-7-6-16(40-4)10-15(32)11-18(17)19/h6-7,9,11,19,21,23-25,28,30,33-35H,5,8,10,12H2,1-4H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 577.65 g/mol, XLogP of 0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).