N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide

C39H45NO11 — CID 171140216

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140216) has the molecular formula C39H45NO11 and a molecular weight of 703.79 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 171140216
• Molecular Formula: C39H45NO11
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.30
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCC2COc3ccccc3O2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C39H45NO11/c1-23-11-10-14-26(41)13-7-5-6-12-24-17-29(42)36(37(44)35(24)39(45)50-23)28(25-18-32(46-2)38(48-4)33(19-25)47-3)20-34(43)40-21-27-22-49-30-15-8-9-16-31(30)51-27/h6,8-9,12,15-19,23,27-28,42,44H,5,7,10-11,13-14,20-22H2,1-4H3,(H,40,43)/t23-,27?,28?/m0/s1
• InChIKey: YIGDJMYFDBESRV-GHXQVECXSA-N
• XLogP: 6.08
• TPSA: 159.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide (CID 171140216) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCC2COc3ccccc3O2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is YIGDJMYFDBESRV-GHXQVECXSA-N. The full InChI is InChI=1S/C39H45NO11/c1-23-11-10-14-26(41)13-7-5-6-12-24-17-29(42)36(37(44)35(24)39(45)50-23)28(25-18-32(46-2)38(48-4)33(19-25)47-3)20-34(43)40-21-27-22-49-30-15-8-9-16-31(30)51-27/h6,8-9,12,15-19,23,27-28,42,44H,5,7,10-11,13-14,20-22H2,1-4H3,(H,40,43)/t23-,27?,28?/m0/s1.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 703.79 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).