3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone

C32H28O12 — CID 162984155

IUPAC3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
SMILESCOC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4c(O)c5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O
InChIInChI=1S/C32H28O12/c1-31(40)8-12-5-13-22(16(33)7-19(43-4)27(13)37)28(38)21(12)25-18(42-3)6-14-24(30(25)44-20(35)11-31)29(39)23-15(26(14)36)9-32(2,41)10-17(23)34/h5-7,36,38-41H,8-11H2,1-4H3
InChIKeyPXXNCIIRMHDWAP-UHFFFAOYSA-N
MW604.56 g/mol
LogP3.02
Rot. Bonds2

About 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone

3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone (PubChem CID 162984155) has the molecular formula C32H28O12 and a molecular weight of 604.56 g/mol. Its IUPAC name is 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone.

Molecular Properties

Compound Name3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
PubChem CID162984155
Molecular FormulaC32H28O12
Molecular Weight604.56 g/mol
Exact Mass604.16
IUPAC Name3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
SMILESCOC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4c(O)c5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O
InChIInChI=1S/C32H28O12/c1-31(40)8-12-5-13-22(16(33)7-19(43-4)27(13)37)28(38)21(12)25-18(42-3)6-14-24(30(25)44-20(35)11-31)29(39)23-15(26(14)36)9-32(2,41)10-17(23)34/h5-7,36,38-41H,8-11H2,1-4H3
InChIKeyPXXNCIIRMHDWAP-UHFFFAOYSA-N
XLogP3.02
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone with MolForge

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Related Compounds

(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
CID 163083761
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
CID 163026975
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
CID 14605232
7,10-dihydroxy-5-methoxy-2-methyl-9-(2,7,10-trihydroxy-4-methoxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl)anthracene-1,4-dione
CID 14355110
1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
CID 162959174
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
1,8-dihydroxy-3-methoxy-6-methyl-2-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)anthracene-9,10-dione
CID 102318018
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one
CID 162990870
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180

Frequently Asked Questions

What is the IUPAC name of 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone?
The IUPAC name of 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone (CID 162984155) is 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone.
What is the SMILES notation for 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone?
The canonical SMILES for 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone is COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4c(O)c5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O.
What is the InChIKey of 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone?
The InChIKey is PXXNCIIRMHDWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O12/c1-31(40)8-12-5-13-22(16(33)7-19(43-4)27(13)37)28(38)21(12)25-18(42-3)6-14-24(30(25)44-20(35)11-31)29(39)23-15(26(14)36)9-32(2,41)10-17(23)34/h5-7,36,38-41H,8-11H2,1-4H3.
What are the key properties of 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone?
3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone has a molecular weight of 604.56 g/mol, XLogP of 3.02, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone is sourced from PubChem (CID 162984155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).