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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C41H48N2O10 — CID 171140130

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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CC(c3cc(OC)c(OC)c(OC)c3)c3c(O)cc4c(c3O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c2c1
InChIInChI=1S/C41H48N2O10/c1-24-10-9-13-28(44)12-8-6-7-11-25-18-33(45)38(39(47)37(25)41(48)53-24)31(27-19-34(50-3)40(52-5)35(20-27)51-4)22-36(46)42-17-16-26-23-43-32-15-14-29(49-2)21-30(26)32/h7,11,14-15,18-21,23-24,31,43,45,47H,6,8-10,12-13,16-17,22H2,1-5H3,(H,42,46)/t24-,31?/m0/s1
InChIKeyXGEUXCUSEODUEC-ACXKHFGCSA-N
MW728.84 g/mol
LogP6.98
Rot. Bonds11

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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140130) has the molecular formula C41H48N2O10 and a molecular weight of 728.84 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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID171140130
Molecular FormulaC41H48N2O10
Molecular Weight728.84 g/mol
Exact Mass728.33
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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CC(c3cc(OC)c(OC)c(OC)c3)c3c(O)cc4c(c3O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c2c1
InChIInChI=1S/C41H48N2O10/c1-24-10-9-13-28(44)12-8-6-7-11-25-18-33(45)38(39(47)37(25)41(48)53-24)31(27-19-34(50-3)40(52-5)35(20-27)51-4)22-36(46)42-17-16-26-23-43-32-15-14-29(49-2)21-30(26)32/h7,11,14-15,18-21,23-24,31,43,45,47H,6,8-10,12-13,16-17,22H2,1-5H3,(H,42,46)/t24-,31?/m0/s1
InChIKeyXGEUXCUSEODUEC-ACXKHFGCSA-N
XLogP6.98
TPSA165.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Related Compounds

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 162958590
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163093730
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163035309
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-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 135640531
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-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140095
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163069659
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-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 171140155
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163061948
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163032181
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
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]-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 135640780
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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140225

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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140130) 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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1ccc2[nH]cc(CCNC(=O)CC(c3cc(OC)c(OC)c(OC)c3)c3c(O)cc4c(c3O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c2c1.
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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is XGEUXCUSEODUEC-ACXKHFGCSA-N. The full InChI is InChI=1S/C41H48N2O10/c1-24-10-9-13-28(44)12-8-6-7-11-25-18-33(45)38(39(47)37(25)41(48)53-24)31(27-19-34(50-3)40(52-5)35(20-27)51-4)22-36(46)42-17-16-26-23-43-32-15-14-29(49-2)21-30(26)32/h7,11,14-15,18-21,23-24,31,43,45,47H,6,8-10,12-13,16-17,22H2,1-5H3,(H,42,46)/t24-,31?/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-(5-methoxy-1H-indol-3-yl)ethyl]-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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 728.84 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).