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

C35H42N2O9S — CID 171140190

IUPAC3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCc2csc(C)n2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C35H42N2O9S/c1-20-10-9-13-25(38)12-8-6-7-11-22-14-27(39)32(33(41)31(22)35(42)46-20)26(17-30(40)36-18-24-19-47-21(2)37-24)23-15-28(43-3)34(45-5)29(16-23)44-4/h7,11,14-16,19-20,26,39,41H,6,8-10,12-13,17-18H2,1-5H3,(H,36,40)/t20-,26?/m0/s1
InChIKeyJMBXONBQBSXFOG-DQUNLGLBSA-N
MW666.79 g/mol
LogP6.21
Rot. Bonds9

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

3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140190) has the molecular formula C35H42N2O9S and a molecular weight of 666.79 g/mol. Its IUPAC name is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID171140190
Molecular FormulaC35H42N2O9S
Molecular Weight666.79 g/mol
Exact Mass666.26
IUPAC Name3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCc2csc(C)n2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C35H42N2O9S/c1-20-10-9-13-25(38)12-8-6-7-11-22-14-27(39)32(33(41)31(22)35(42)46-20)26(17-30(40)36-18-24-19-47-21(2)37-24)23-15-28(43-3)34(45-5)29(16-23)44-4/h7,11,14-16,19-20,26,39,41H,6,8-10,12-13,17-18H2,1-5H3,(H,36,40)/t20-,26?/m0/s1
InChIKeyJMBXONBQBSXFOG-DQUNLGLBSA-N
XLogP6.21
TPSA153.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140190) is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCc2csc(C)n2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC.
What is the InChIKey of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is JMBXONBQBSXFOG-DQUNLGLBSA-N. The full InChI is InChI=1S/C35H42N2O9S/c1-20-10-9-13-25(38)12-8-6-7-11-22-14-27(39)32(33(41)31(22)35(42)46-20)26(17-30(40)36-18-24-19-47-21(2)37-24)23-15-28(43-3)34(45-5)29(16-23)44-4/h7,11,14-16,19-20,26,39,41H,6,8-10,12-13,17-18H2,1-5H3,(H,36,40)/t20-,26?/m0/s1.
What are the key properties of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 666.79 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).