3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide

C33H35N3O9S — CID 171145956

IUPAC3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
SMILESC[C@H]1CCCC(=O)CCCC=Cc2cc(O)c(C(CC(=O)NCC(=O)Nc3nccs3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1
InChIInChI=1S/C33H35N3O9S/c1-19-6-5-9-22(37)8-4-2-3-7-21-14-24(38)30(31(41)29(21)32(42)45-19)23(20-10-11-25-26(15-20)44-18-43-25)16-27(39)35-17-28(40)36-33-34-12-13-46-33/h3,7,10-15,19,23,38,41H,2,4-6,8-9,16-18H2,1H3,(H,35,39)(H,34,36,40)/t19-,23?/m0/s1
InChIKeyBXIJPCBFFJEXTR-HSTJUUNISA-N
MW649.72 g/mol
LogP5.04
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide (PubChem CID 171145956) has the molecular formula C33H35N3O9S and a molecular weight of 649.72 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
PubChem CID171145956
Molecular FormulaC33H35N3O9S
Molecular Weight649.72 g/mol
Exact Mass649.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
SMILESC[C@H]1CCCC(=O)CCCC=Cc2cc(O)c(C(CC(=O)NCC(=O)Nc3nccs3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1
InChIInChI=1S/C33H35N3O9S/c1-19-6-5-9-22(37)8-4-2-3-7-21-14-24(38)30(31(41)29(21)32(42)45-19)23(20-10-11-25-26(15-20)44-18-43-25)16-27(39)35-17-28(40)36-33-34-12-13-46-33/h3,7,10-15,19,23,38,41H,2,4-6,8-9,16-18H2,1H3,(H,35,39)(H,34,36,40)/t19-,23?/m0/s1
InChIKeyBXIJPCBFFJEXTR-HSTJUUNISA-N
XLogP5.04
TPSA173.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-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-hydroxypropyl)propanamide
CID 154809163
3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide
CID 171145967
4-[[2-[[3-[(4S)-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)propanoyl]amino]acetyl]amino]benzamide
CID 171141125
3-(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-(pyridin-4-ylmethyl)propanamide
CID 163063926
3-(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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 163100030
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
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-[(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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163093733
3-[(4S)-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-morpholin-4-ylethyl)propanamide
CID 171140129
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-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 135640213
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4,5-trimethoxyphenyl)propanamide
CID 135640706

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide (CID 171145956) is 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide is C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c(C(CC(=O)NCC(=O)Nc3nccs3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide?
The InChIKey is BXIJPCBFFJEXTR-HSTJUUNISA-N. The full InChI is InChI=1S/C33H35N3O9S/c1-19-6-5-9-22(37)8-4-2-3-7-21-14-24(38)30(31(41)29(21)32(42)45-19)23(20-10-11-25-26(15-20)44-18-43-25)16-27(39)35-17-28(40)36-33-34-12-13-46-33/h3,7,10-15,19,23,38,41H,2,4-6,8-9,16-18H2,1H3,(H,35,39)(H,34,36,40)/t19-,23?/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide has a molecular weight of 649.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 171145956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).