6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid

C44H54N2O12 — CID 163099627

IUPAC6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@H]7C[C@]89CCC[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C44H54N2O12/c1-21-11-24-12-25(39(53)54)13-29(34(24)35(50)32(21)22(2)49)57-40-36(51)38(52)44(31(16-48)58-40)15-28-33-23(18-56-44)6-7-27(33)42(9-4-10-47)20-55-17-26-14-41-8-3-5-30(41)45-46-43(28,19-41)37(26)42/h7,11-13,26,28,30-31,36-38,40,45-48,50-52H,3-6,8-10,14-20H2,1-2H3,(H,53,54)/t26-,28-,30-,31-,36-,37+,38-,40-,41+,42+,43-,44-/m1/s1
InChIKeyWYEUZQAIGPRALF-VRELQHIWSA-N
MW802.92 g/mol
LogP3.19
Rot. Bonds8

About 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid

6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid (PubChem CID 163099627) has the molecular formula C44H54N2O12 and a molecular weight of 802.92 g/mol. Its IUPAC name is 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
PubChem CID163099627
Molecular FormulaC44H54N2O12
Molecular Weight802.92 g/mol
Exact Mass802.37
IUPAC Name6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@H]7C[C@]89CCC[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C44H54N2O12/c1-21-11-24-12-25(39(53)54)13-29(34(24)35(50)32(21)22(2)49)57-40-36(51)38(52)44(31(16-48)58-40)15-28-33-23(18-56-44)6-7-27(33)42(9-4-10-47)20-55-17-26-14-41-8-3-5-30(41)45-46-43(28,19-41)37(26)42/h7,11-13,26,28,30-31,36-38,40,45-48,50-52H,3-6,8-10,14-20H2,1-2H3,(H,53,54)/t26-,28-,30-,31-,36-,37+,38-,40-,41+,42+,43-,44-/m1/s1
InChIKeyWYEUZQAIGPRALF-VRELQHIWSA-N
XLogP3.19
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 53.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid with MolForge

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Related Compounds

CID 163030674
CID 163030674
CID 163033387
CID 163033387
CID 162829160
CID 162829160
CID 162835047
CID 162835047
CID 163056921
CID 163056921
6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[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)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
CID 162841130
CID 163088697
CID 163088697
CID 162833516
CID 162833516
CID 163070390
CID 163070390
CID 162832581
CID 162832581
CID 162840619
CID 162840619
CID 163103254
CID 163103254

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid (CID 163099627) is 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid is CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@H]7C[C@]89CCC[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The InChIKey is WYEUZQAIGPRALF-VRELQHIWSA-N. The full InChI is InChI=1S/C44H54N2O12/c1-21-11-24-12-25(39(53)54)13-29(34(24)35(50)32(21)22(2)49)57-40-36(51)38(52)44(31(16-48)58-40)15-28-33-23(18-56-44)6-7-27(33)42(9-4-10-47)20-55-17-26-14-41-8-3-5-30(41)45-46-43(28,19-41)37(26)42/h7,11-13,26,28,30-31,36-38,40,45-48,50-52H,3-6,8-10,14-20H2,1-2H3,(H,53,54)/t26-,28-,30-,31-,36-,37+,38-,40-,41+,42+,43-,44-/m1/s1.
What are the key properties of 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid has a molecular weight of 802.92 g/mol, XLogP of 3.19, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 163099627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).