6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid

C43H50N2O12 — CID 162825681

IUPAC6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@H]3O[C@@H]4[C@@H](O)CC[C@H]5O[C@@]4(C[C@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@]78CCC[C@H]7NN[C@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C43H50N2O12/c1-17-30(18(2)46)35(49)32-23(34(17)48)10-19(39(52)53)11-28(32)55-40-36(50)37(51)43-13-25-31-21(5-6-22(31)27(57-43)8-7-26(47)38(43)56-40)24-15-54-14-20-12-41-9-3-4-29(41)44-45-42(25,16-41)33(20)24/h5,10-11,20,24-27,29,33,36-38,40,44-45,47-51H,3-4,6-9,12-16H2,1-2H3,(H,52,53)/t20-,24-,25-,26-,27+,29+,33-,36+,37+,38+,40-,41-,42-,43-/m0/s1
InChIKeyGYDZDJISCGLFEZ-AHOKJCLYSA-N
MW786.88 g/mol
LogP3.28
Rot. Bonds4

About 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid

6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid (PubChem CID 162825681) has the molecular formula C43H50N2O12 and a molecular weight of 786.88 g/mol. Its IUPAC name is 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid
PubChem CID162825681
Molecular FormulaC43H50N2O12
Molecular Weight786.88 g/mol
Exact Mass786.34
IUPAC Name6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@H]3O[C@@H]4[C@@H](O)CC[C@H]5O[C@@]4(C[C@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@]78CCC[C@H]7NN[C@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C43H50N2O12/c1-17-30(18(2)46)35(49)32-23(34(17)48)10-19(39(52)53)11-28(32)55-40-36(50)37(51)43-13-25-31-21(5-6-22(31)27(57-43)8-7-26(47)38(43)56-40)24-15-54-14-20-12-41-9-3-4-29(41)44-45-42(25,16-41)33(20)24/h5,10-11,20,24-27,29,33,36-38,40,44-45,47-51H,3-4,6-9,12-16H2,1-2H3,(H,52,53)/t20-,24-,25-,26-,27+,29+,33-,36+,37+,38+,40-,41-,42-,43-/m0/s1
InChIKeyGYDZDJISCGLFEZ-AHOKJCLYSA-N
XLogP3.28
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 53.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid (CID 162825681) is 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@H]3O[C@@H]4[C@@H](O)CC[C@H]5O[C@@]4(C[C@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@]78CCC[C@H]7NN[C@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid?
The InChIKey is GYDZDJISCGLFEZ-AHOKJCLYSA-N. The full InChI is InChI=1S/C43H50N2O12/c1-17-30(18(2)46)35(49)32-23(34(17)48)10-19(39(52)53)11-28(32)55-40-36(50)37(51)43-13-25-31-21(5-6-22(31)27(57-43)8-7-26(47)38(43)56-40)24-15-54-14-20-12-41-9-3-4-29(41)44-45-42(25,16-41)33(20)24/h5,10-11,20,24-27,29,33,36-38,40,44-45,47-51H,3-4,6-9,12-16H2,1-2H3,(H,52,53)/t20-,24-,25-,26-,27+,29+,33-,36+,37+,38+,40-,41-,42-,43-/m0/s1.
What are the key properties of 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid?
6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid has a molecular weight of 786.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,8-dihydroxy-7-methyl-4-[[(1S,2R,5R,9S,11R,15R,20R,23S,24R,26R,27R,28R,29S,33S)-23,27,28-trihydroxy-13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-dien-26-yl]oxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 162825681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).