6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid

C45H54O12 — CID 162913563

IUPAC6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(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@]5(CCO)COC[C@@H]6CC7(CCCC7)C[C@@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C45H54O12/c1-21-13-23-14-24(41(52)53)15-32(34(23)37(49)33(21)22(2)47)55-42-38(50)39(51)45-18-27-28-17-43(9-3-4-10-43)16-25-19-54-20-44(11-12-46,36(25)28)29-6-5-26(35(27)29)31(57-45)8-7-30(48)40(45)56-42/h6,13-15,25,27-28,30-31,36,38-40,42,46,48-51H,3-5,7-12,16-20H2,1-2H3,(H,52,53)/t25-,27-,28-,30-,31+,36-,38+,39+,40+,42+,44-,45-/m0/s1
InChIKeyASRWAYQHIFHFPP-RAYWRAFASA-N
MW786.92 g/mol
LogP5.12
Rot. Bonds6

About 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid

6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 162913563) has the molecular formula C45H54O12 and a molecular weight of 786.92 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
PubChem CID162913563
Molecular FormulaC45H54O12
Molecular Weight786.92 g/mol
Exact Mass786.36
IUPAC Name6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(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@]5(CCO)COC[C@@H]6CC7(CCCC7)C[C@@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C45H54O12/c1-21-13-23-14-24(41(52)53)15-32(34(23)37(49)33(21)22(2)47)55-42-38(50)39(51)45-18-27-28-17-43(9-3-4-10-43)16-25-19-54-20-44(11-12-46,36(25)28)29-6-5-26(35(27)29)31(57-45)8-7-30(48)40(45)56-42/h6,13-15,25,27-28,30-31,36,38-40,42,46,48-51H,3-5,7-12,16-20H2,1-2H3,(H,52,53)/t25-,27-,28-,30-,31+,36-,38+,39+,40+,42+,44-,45-/m0/s1
InChIKeyASRWAYQHIFHFPP-RAYWRAFASA-N
XLogP5.12
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500786.92
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid (CID 162913563) is 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid is CC(=O)c1c(C)cc2cc(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@]5(CCO)COC[C@@H]6CC7(CCCC7)C[C@@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is ASRWAYQHIFHFPP-RAYWRAFASA-N. The full InChI is InChI=1S/C45H54O12/c1-21-13-23-14-24(41(52)53)15-32(34(23)37(49)33(21)22(2)47)55-42-38(50)39(51)45-18-27-28-17-43(9-3-4-10-43)16-25-19-54-20-44(11-12-46,36(25)28)29-6-5-26(35(27)29)31(57-45)8-7-30(48)40(45)56-42/h6,13-15,25,27-28,30-31,36,38-40,42,46,48-51H,3-5,7-12,16-20H2,1-2H3,(H,52,53)/t25-,27-,28-,30-,31+,36-,38+,39+,40+,42+,44-,45-/m0/s1.
What are the key properties of 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid?
6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 786.92 g/mol, XLogP of 5.12, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 162913563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).