ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione

C28H24O10 — CID 142022652

IUPACethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione
SMILESCC.COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)OC3O)CC2
InChIInChI=1S/C26H18O10.C2H6/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)35-2)4-3-8-5-11-16(21(30)13(8)14)26(34)36-25(11)33;1-2/h5-6,25,27-28,30-31,33H,3-4H2,1-2H3;1-2H3
InChIKeySDTZPBJXFRNIAI-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.55
Rot. Bonds1

About ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione

ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione (PubChem CID 142022652) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione.

Molecular Properties

Compound Nameethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione
PubChem CID142022652
Molecular FormulaC28H24O10
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Nameethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione
SMILESCC.COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)OC3O)CC2
InChIInChI=1S/C26H18O10.C2H6/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)35-2)4-3-8-5-11-16(21(30)13(8)14)26(34)36-25(11)33;1-2/h5-6,25,27-28,30-31,33H,3-4H2,1-2H3;1-2H3
InChIKeySDTZPBJXFRNIAI-UHFFFAOYSA-N
XLogP3.55
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione with MolForge

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Related Compounds

(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 132512212
3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135965920
6-(2-chlorophenyl)-3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione
CID 136711815
1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135474827
6-[(2-chlorophenyl)methyl]-3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione
CID 136711816
3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135438008
(7R,8S,13R)-3,8,13,19,26-pentahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 162958637
(7R,13R)-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 132512210
2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 90103861
20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde
CID 149083110
[(7S,13R)-3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl] acetate
CID 162910822
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799

Frequently Asked Questions

What is the IUPAC name of ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione?
The IUPAC name of ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione (CID 142022652) is ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione.
What is the SMILES notation for ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione?
The canonical SMILES for ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione is CC.COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)OC3O)CC2.
What is the InChIKey of ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione?
The InChIKey is SDTZPBJXFRNIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10.C2H6/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)35-2)4-3-8-5-11-16(21(30)13(8)14)26(34)36-25(11)33;1-2/h5-6,25,27-28,30-31,33H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione?
ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione has a molecular weight of 520.49 g/mol, XLogP of 3.55, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione is sourced from PubChem (CID 142022652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).