N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide

C23H27NO8 — CID 10599452

IUPACN-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(OC)c(=O)c(OC)cc1O[C@H](NC(C)=O)CC2
InChIInChI=1S/C23H27NO8/c1-12(25)24-19-8-7-13-9-18(29-4)22(30-5)23(31-6)20(13)14-10-16(27-2)21(26)17(28-3)11-15(14)32-19/h9-11,19H,7-8H2,1-6H3,(H,24,25)/t19-/m0/s1
InChIKeyCTJAXHIPBWHPRW-IBGZPJMESA-N
MW445.47 g/mol
LogP2.54
Rot. Bonds6

About N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide

N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide (PubChem CID 10599452) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide.

Molecular Properties

Compound NameN-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
PubChem CID10599452
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC NameN-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(OC)c(=O)c(OC)cc1O[C@H](NC(C)=O)CC2
InChIInChI=1S/C23H27NO8/c1-12(25)24-19-8-7-13-9-18(29-4)22(30-5)23(31-6)20(13)14-10-16(27-2)21(26)17(28-3)11-15(14)32-19/h9-11,19H,7-8H2,1-6H3,(H,24,25)/t19-/m0/s1
InChIKeyCTJAXHIPBWHPRW-IBGZPJMESA-N
XLogP2.54
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide with MolForge

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Related Compounds

N-(8-bromo-1,2,3,9-tetramethoxy-11-methyl-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117966
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117970
N-(6-hydroxy-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)acetamide
CID 11188363
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117971
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
(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-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 164524096

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide?
The IUPAC name of N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide (CID 10599452) is N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide.
What is the SMILES notation for N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide?
The canonical SMILES for N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1cc(OC)c(=O)c(OC)cc1O[C@H](NC(C)=O)CC2.
What is the InChIKey of N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide?
The InChIKey is CTJAXHIPBWHPRW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO8/c1-12(25)24-19-8-7-13-9-18(29-4)22(30-5)23(31-6)20(13)14-10-16(27-2)21(26)17(28-3)11-15(14)32-19/h9-11,19H,7-8H2,1-6H3,(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide?
N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide has a molecular weight of 445.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide is sourced from PubChem (CID 10599452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).