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

C31H37NO9 — CID 154809163

About 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

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 (PubChem CID 154809163) has the molecular formula C31H37NO9 and a molecular weight of 567.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154809163
• Molecular Formula: C31H37NO9
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.25
• IUPAC Name: 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
• SMILES: CC(O)CNC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
• InChI: InChI=1S/C31H37NO9/c1-18(33)16-32-27(36)15-23(20-11-12-25-26(14-20)40-17-39-25)29-24(35)13-21-8-4-3-5-9-22(34)10-6-7-19(2)41-31(38)28(21)30(29)37/h4,8,11-14,18-19,23,33,35,37H,3,5-7,9-10,15-17H2,1-2H3,(H,32,36)/b8-4+/t18?,19-,23?/m0/s1
• InChIKey: RSRKLHIEZPSSEK-TVGOJIQPSA-N
• XLogP: 4.33
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(O)CNC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2.

What is the InChIKey of 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?

The InChIKey is RSRKLHIEZPSSEK-TVGOJIQPSA-N. The full InChI is InChI=1S/C31H37NO9/c1-18(33)16-32-27(36)15-23(20-11-12-25-26(14-20)40-17-39-25)29-24(35)13-21-8-4-3-5-9-22(34)10-6-7-19(2)41-31(38)28(21)30(29)37/h4,8,11-14,18-19,23,33,35,37H,3,5-7,9-10,15-17H2,1-2H3,(H,32,36)/b8-4+/t18?,19-,23?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 567.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154809163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).