5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone

C30H22O12 — CID 57068871

IUPAC5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone
SMILESCc1cc(O)c2c(c1O)C(=O)C13C(C2=O)C(=O)C2C(O)C1C1C(O)C3C(=O)C3C(=O)c4c(O)cc(C)c(O)c4C(=O)C321
InChIInChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-18,23-24,31-34,37-38H,1-2H3
InChIKeyRMJRHCQQOOJZIG-UHFFFAOYSA-N
MW574.49 g/mol
LogP0.17
Rot. Bonds

About 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone

5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone (PubChem CID 57068871) has the molecular formula C30H22O12 and a molecular weight of 574.49 g/mol. Its IUPAC name is 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone.

Molecular Properties

Compound Name5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone
PubChem CID57068871
Molecular FormulaC30H22O12
Molecular Weight574.49 g/mol
Exact Mass574.11
IUPAC Name5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone
SMILESCc1cc(O)c2c(c1O)C(=O)C13C(C2=O)C(=O)C2C(O)C1C1C(O)C3C(=O)C3C(=O)c4c(O)cc(C)c(O)c4C(=O)C321
InChIInChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-18,23-24,31-34,37-38H,1-2H3
InChIKeyRMJRHCQQOOJZIG-UHFFFAOYSA-N
XLogP0.17
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone with MolForge

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Related Compounds

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CID 138398591
2,3,5,8-tetrahydroxy-6-methylnaphthalene-1,4-dione
CID 135483447
(1R,2S,13R,14S,15S,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 11497570
(1R,2R,13R,14R,15S,16S,17R,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 98149943
3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
CID 138399541
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102313508
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one
CID 167628499
(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 155937314
8-hydroxy-5,7,9a-trimethyl-2,3,4,4a-tetrahydro-1H-fluoren-9-one
CID 15157188
(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one
CID 162912636
7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 163145670

Frequently Asked Questions

What is the IUPAC name of 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone?
The IUPAC name of 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone (CID 57068871) is 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone.
What is the SMILES notation for 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone?
The canonical SMILES for 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone is Cc1cc(O)c2c(c1O)C(=O)C13C(C2=O)C(=O)C2C(O)C1C1C(O)C3C(=O)C3C(=O)c4c(O)cc(C)c(O)c4C(=O)C321.
What is the InChIKey of 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone?
The InChIKey is RMJRHCQQOOJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-18,23-24,31-34,37-38H,1-2H3.
What are the key properties of 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone?
5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone has a molecular weight of 574.49 g/mol, XLogP of 0.17, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone is sourced from PubChem (CID 57068871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).