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

C43H52N2O12 — CID 135640213

About 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

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 (PubChem CID 135640213) has the molecular formula C43H52N2O12 and a molecular weight of 788.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135640213
• Molecular Formula: C43H52N2O12
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.35
• IUPAC Name: 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
• SMILES: COc1cc(C(CC(=O)NCC2c3c(cc4c(c3OC)OCO4)CCN2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
• InChI: InChI=1S/C43H52N2O12/c1-24-11-10-14-28(46)13-9-7-8-12-25-17-31(47)38(39(49)37(25)43(50)57-24)29(27-19-32(51-3)40(53-5)33(20-27)52-4)21-35(48)44-22-30-36-26(15-16-45(30)2)18-34-41(42(36)54-6)56-23-55-34/h8,12,17-20,24,29-30,47,49H,7,9-11,13-16,21-23H2,1-6H3,(H,44,48)/b12-8+/t24-,29?,30?/m0/s1
• InChIKey: KUANTSLKGZJSTR-WQDGUJDXSA-N
• XLogP: 6.21
• TPSA: 171.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(CC(=O)NCC2c3c(cc4c(c3OC)OCO4)CCN2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC.

What is the InChIKey of 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?

The InChIKey is KUANTSLKGZJSTR-WQDGUJDXSA-N. The full InChI is InChI=1S/C43H52N2O12/c1-24-11-10-14-28(46)13-9-7-8-12-25-17-31(47)38(39(49)37(25)43(50)57-24)29(27-19-32(51-3)40(53-5)33(20-27)52-4)21-35(48)44-22-30-36-26(15-16-45(30)2)18-34-41(42(36)54-6)56-23-55-34/h8,12,17-20,24,29-30,47,49H,7,9-11,13-16,21-23H2,1-6H3,(H,44,48)/b12-8+/t24-,29?,30?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 788.89 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135640213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).