(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

C27H20O10 — CID 162958637

IUPAC(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
SMILESCOc1c2c(c(O)c3c1[C@H](O)Cc1cc4c(c(O)c1-3)C(=O)O[C@H](C)[C@H]4O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C27H20O10/c1-8-21(30)11-6-9-7-13(29)17-18(14(9)23(32)16(11)27(35)37-8)25(34)19-20(26(17)36-2)24(33)15-10(22(19)31)4-3-5-12(15)28/h3-6,8,13,21,28-30,32,34H,7H2,1-2H3/t8-,13-,21-/m1/s1
InChIKeyQCBIMYUNMRBERF-YGOLEGJQSA-N
MW504.45 g/mol
LogP2.44
Rot. Bonds1

About (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

(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 (PubChem CID 162958637) has the molecular formula C27H20O10 and a molecular weight of 504.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162958637
Molecular FormulaC27H20O10
Molecular Weight504.45 g/mol
Exact Mass504.11
IUPAC Name(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
SMILESCOc1c2c(c(O)c3c1[C@H](O)Cc1cc4c(c(O)c1-3)C(=O)O[C@H](C)[C@H]4O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C27H20O10/c1-8-21(30)11-6-9-7-13(29)17-18(14(9)23(32)16(11)27(35)37-8)25(34)19-20(26(17)36-2)24(33)15-10(22(19)31)4-3-5-12(15)28/h3-6,8,13,21,28-30,32,34H,7H2,1-2H3/t8-,13-,21-/m1/s1
InChIKeyQCBIMYUNMRBERF-YGOLEGJQSA-N
XLogP2.44
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 139590141
[(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
(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
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
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
CID 162975052
9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
CID 162788186
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
(7S)-3,18-dihydroxy-13-methoxy-7-methyl-6,25-dioxahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4(9),10,12,15(24),17(22),18,20-nonaene-5,16,23-trione
CID 162902472
(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[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-5,24-dione
CID 102470959
(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[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-5,24-dione
CID 102470958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(c(O)c3c1[C@H](O)Cc1cc4c(c(O)c1-3)C(=O)O[C@H](C)[C@H]4O)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of (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?
The InChIKey is QCBIMYUNMRBERF-YGOLEGJQSA-N. The full InChI is InChI=1S/C27H20O10/c1-8-21(30)11-6-9-7-13(29)17-18(14(9)23(32)16(11)27(35)37-8)25(34)19-20(26(17)36-2)24(33)15-10(22(19)31)4-3-5-12(15)28/h3-6,8,13,21,28-30,32,34H,7H2,1-2H3/t8-,13-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.45 g/mol, XLogP of 2.44, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162958637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).