methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

C28H31NO8 — CID 162645256

IUPACmethyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
InChIInChI=1S/C28H31NO8/c1-6-7-8-9-24(31)37-16-23(30)29-21-13-11-17-15-22(33-2)26(34-3)27(35-4)25(17)19-12-10-18(14-20(19)21)28(32)36-5/h6-10,12,14-15,21H,11,13,16H2,1-5H3,(H,29,30)/b7-6+,9-8+/t21-/m0/s1
InChIKeyQORORUUJHFZGOR-YGDVUYPLSA-N
MW509.56 g/mol
LogP3.94
Rot. Bonds9

About methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (PubChem CID 162645256) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
PubChem CID162645256
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namemethyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
InChIInChI=1S/C28H31NO8/c1-6-7-8-9-24(31)37-16-23(30)29-21-13-11-17-15-22(33-2)26(34-3)27(35-4)25(17)19-12-10-18(14-20(19)21)28(32)36-5/h6-10,12,14-15,21H,11,13,16H2,1-5H3,(H,29,30)/b7-6+,9-8+/t21-/m0/s1
InChIKeyQORORUUJHFZGOR-YGDVUYPLSA-N
XLogP3.94
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Allocolchicin
CID 347381
Colchicine, N-deacetyl-N-benzoyl-
CID 46151
N-(Phenoxyacetyl)deacetylcolchicine
CID 100175
[3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45272525
N-Benzoyldeacetylthiocolchicine
CID 339411
Colchicine, N-benzoyl-N-deacetyl-10-thio-
CID 44566
N-(3,4,5-Trimethoxybenzoyl)deacetylcolchicine
CID 84075
3-bromo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 145974379
[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
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 5174519
N-Benzoyl-deacetylcolchicine
CID 3835163
4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 45267369

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The IUPAC name of methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (CID 162645256) is methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The canonical SMILES for methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The InChIKey is QORORUUJHFZGOR-YGDVUYPLSA-N. The full InChI is InChI=1S/C28H31NO8/c1-6-7-8-9-24(31)37-16-23(30)29-21-13-11-17-15-22(33-2)26(34-3)27(35-4)25(17)19-12-10-18(14-20(19)21)28(32)36-5/h6-10,12,14-15,21H,11,13,16H2,1-5H3,(H,29,30)/b7-6+,9-8+/t21-/m0/s1.
What are the key properties of methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 162645256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).