[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C31H33NO9 — CID 162675966

IUPAC[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc3cc(COC(C)=O)oc3cc21
InChIInChI=1S/C31H33NO9/c1-6-7-8-9-28(35)40-17-27(34)32-24-11-10-19-14-26(36-3)30(37-4)31(38-5)29(19)23-13-20-12-21(16-39-18(2)33)41-25(20)15-22(23)24/h6-9,12-15,24H,10-11,16-17H2,1-5H3,(H,32,34)/b7-6+,9-8+/t24-/m0/s1
InChIKeyAFGYTTJJUBBCQL-WTZYCGNLSA-N
MW563.60 g/mol
LogP4.97
Rot. Bonds10

About [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 162675966) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID162675966
Molecular FormulaC31H33NO9
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc3cc(COC(C)=O)oc3cc21
InChIInChI=1S/C31H33NO9/c1-6-7-8-9-28(35)40-17-27(34)32-24-11-10-19-14-26(36-3)30(37-4)31(38-5)29(19)23-13-20-12-21(16-39-18(2)33)41-25(20)15-22(23)24/h6-9,12-15,24H,10-11,16-17H2,1-5H3,(H,32,34)/b7-6+,9-8+/t24-/m0/s1
InChIKeyAFGYTTJJUBBCQL-WTZYCGNLSA-N
XLogP4.97
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 162654332
N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide
CID 118726068
[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
CID 162892290
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 95795765
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7987817
N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117971
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977

Frequently Asked Questions

What is the IUPAC name of [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 162675966) is [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc3cc(COC(C)=O)oc3cc21.
What is the InChIKey of [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is AFGYTTJJUBBCQL-WTZYCGNLSA-N. The full InChI is InChI=1S/C31H33NO9/c1-6-7-8-9-28(35)40-17-27(34)32-24-11-10-19-14-26(36-3)30(37-4)31(38-5)29(19)23-13-20-12-21(16-39-18(2)33)41-25(20)15-22(23)24/h6-9,12-15,24H,10-11,16-17H2,1-5H3,(H,32,34)/b7-6+,9-8+/t24-/m0/s1.
What are the key properties of [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 563.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 162675966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).