6-acetyl-5,8-dihydroxy-7-methyl-4-[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

C45H54O13 — CID 163000949

IUPAC6-acetyl-5,8-dihydroxy-7-methyl-4-[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)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC7(CCCC7)CC4C65)C(O)C3O)c2c1O
InChIInChI=1S/C45H54O13/c1-20-32(21(2)47)37(50)34-25(36(20)49)13-22(41(53)54)14-31(34)56-42-38(51)39(52)45-17-26-27-16-43(9-3-4-10-43)15-23-18-55-19-44(11-12-46,35(23)27)28-6-5-24(33(26)28)30(58-45)8-7-29(48)40(45)57-42/h6,13-14,23,26-27,29-30,35,38-40,42,46,48-52H,3-5,7-12,15-19H2,1-2H3,(H,53,54)
InChIKeySFHTWIMCYWMUFC-UHFFFAOYSA-N
MW802.91 g/mol
LogP4.83
Rot. Bonds6

About 6-acetyl-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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 163000949) has the molecular formula C45H54O13 and a molecular weight of 802.91 g/mol. Its IUPAC name is 6-acetyl-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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 CID163000949
Molecular FormulaC45H54O13
Molecular Weight802.91 g/mol
Exact Mass802.36
IUPAC Name6-acetyl-5,8-dihydroxy-7-methyl-4-[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)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC7(CCCC7)CC4C65)C(O)C3O)c2c1O
InChIInChI=1S/C45H54O13/c1-20-32(21(2)47)37(50)34-25(36(20)49)13-22(41(53)54)14-31(34)56-42-38(51)39(52)45-17-26-27-16-43(9-3-4-10-43)15-23-18-55-19-44(11-12-46,35(23)27)28-6-5-24(33(26)28)30(58-45)8-7-29(48)40(45)57-42/h6,13-14,23,26-27,29-30,35,38-40,42,46,48-52H,3-5,7-12,15-19H2,1-2H3,(H,53,54)
InChIKeySFHTWIMCYWMUFC-UHFFFAOYSA-N
XLogP4.83
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 54.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-acetyl-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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 163000949) is 6-acetyl-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC7(CCCC7)CC4C65)C(O)C3O)c2c1O.
What is the InChIKey of 6-acetyl-5,8-dihydroxy-7-methyl-4-[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 SFHTWIMCYWMUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O13/c1-20-32(21(2)47)37(50)34-25(36(20)49)13-22(41(53)54)14-31(34)56-42-38(51)39(52)45-17-26-27-16-43(9-3-4-10-43)15-23-18-55-19-44(11-12-46,35(23)27)28-6-5-24(33(26)28)30(58-45)8-7-29(48)40(45)57-42/h6,13-14,23,26-27,29-30,35,38-40,42,46,48-52H,3-5,7-12,15-19H2,1-2H3,(H,53,54).
What are the key properties of 6-acetyl-5,8-dihydroxy-7-methyl-4-[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-5,8-dihydroxy-7-methyl-4-[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 802.91 g/mol, XLogP of 4.83, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,8-dihydroxy-7-methyl-4-[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 163000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).