3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C38H45NO9 — CID 135640435

IUPAC3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)N[C@@H](C)c2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
InChIInChI=1S/C38H45NO9/c1-23-13-12-18-28(40)17-11-7-10-16-26-19-30(41)35(36(43)34(26)38(44)48-23)29(22-33(42)39-24(2)25-14-8-6-9-15-25)27-20-31(45-3)37(47-5)32(21-27)46-4/h6,8-10,14-16,19-21,23-24,29,41,43H,7,11-13,17-18,22H2,1-5H3,(H,39,42)/b16-10+/t23-,24-,29?/m0/s1
InChIKeyCTPHUKPCPSKUNO-AQDWVJKQSA-N
MW659.78 g/mol
LogP7.00
Rot. Bonds9

About 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 135640435) has the molecular formula C38H45NO9 and a molecular weight of 659.78 g/mol. Its IUPAC name is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID135640435
Molecular FormulaC38H45NO9
Molecular Weight659.78 g/mol
Exact Mass659.31
IUPAC Name3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)N[C@@H](C)c2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
InChIInChI=1S/C38H45NO9/c1-23-13-12-18-28(40)17-11-7-10-16-26-19-30(41)35(36(43)34(26)38(44)48-23)29(22-33(42)39-24(2)25-14-8-6-9-15-25)27-20-31(45-3)37(47-5)32(21-27)46-4/h6,8-10,14-16,19-21,23-24,29,41,43H,7,11-13,17-18,22H2,1-5H3,(H,39,42)/b16-10+/t23-,24-,29?/m0/s1
InChIKeyCTPHUKPCPSKUNO-AQDWVJKQSA-N
XLogP7.00
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 135640435) is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)N[C@@H](C)c2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC.
What is the InChIKey of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is CTPHUKPCPSKUNO-AQDWVJKQSA-N. The full InChI is InChI=1S/C38H45NO9/c1-23-13-12-18-28(40)17-11-7-10-16-26-19-30(41)35(36(43)34(26)38(44)48-23)29(22-33(42)39-24(2)25-14-8-6-9-15-25)27-20-31(45-3)37(47-5)32(21-27)46-4/h6,8-10,14-16,19-21,23-24,29,41,43H,7,11-13,17-18,22H2,1-5H3,(H,39,42)/b16-10+/t23-,24-,29?/m0/s1.
What are the key properties of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 659.78 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 135640435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).