(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

C25H16O8 — CID 162902472

IUPAC(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
SMILESCOc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(O)cccc1C4=O)C(=O)O[C@@H](C)C3
InChIInChI=1S/C25H16O8/c1-9-6-10-7-11-8-14(31-2)18-19-22(29)17-12(4-3-5-13(17)26)20(27)24(19)33-23(18)15(11)21(28)16(10)25(30)32-9/h3-5,7-9,26,28H,6H2,1-2H3/t9-/m0/s1
InChIKeyXDRBKHYDHHVGOZ-VIFPVBQESA-N
MW444.40 g/mol
LogP3.88
Rot. Bonds1

About (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

(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 (PubChem CID 162902472) has the molecular formula C25H16O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162902472
Molecular FormulaC25H16O8
Molecular Weight444.40 g/mol
Exact Mass444.08
IUPAC Name(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
SMILESCOc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(O)cccc1C4=O)C(=O)O[C@@H](C)C3
InChIInChI=1S/C25H16O8/c1-9-6-10-7-11-8-14(31-2)18-19-22(29)17-12(4-3-5-13(17)26)20(27)24(19)33-23(18)15(11)21(28)16(10)25(30)32-9/h3-5,7-9,26,28H,6H2,1-2H3/t9-/m0/s1
InChIKeyXDRBKHYDHHVGOZ-VIFPVBQESA-N
XLogP3.88
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone
CID 85470810
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
(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
(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
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
CID 162998589
[(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
(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
CID 25033913
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(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
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
CID 11175958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(O)cccc1C4=O)C(=O)O[C@@H](C)C3.
What is the InChIKey of (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?
The InChIKey is XDRBKHYDHHVGOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C25H16O8/c1-9-6-10-7-11-8-14(31-2)18-19-22(29)17-12(4-3-5-13(17)26)20(27)24(19)33-23(18)15(11)21(28)16(10)25(30)32-9/h3-5,7-9,26,28H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.40 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162902472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).