(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

C20H14O9 — CID 3010881

IUPAC(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one
SMILESO=C1c2c(O)ccc3c2C2(Oc4cccc5c4C(O3)(O2)[C@H](O)CC5(O)O)C2OC12
InChIInChI=1S/C20H14O9/c21-8-4-5-10-14-12(8)15(23)16-17(26-16)20(14)28-9-3-1-2-7-13(9)19(27-10,29-20)11(22)6-18(7,24)25/h1-5,11,16-17,21-22,24-25H,6H2/t11-,16?,17?,19?,20?/m1/s1
InChIKeySLLAWRQEFYZPNX-RCEPNBATSA-N
MW398.32 g/mol
LogP0.07
Rot. Bonds

About (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one (PubChem CID 3010881) has the molecular formula C20H14O9 and a molecular weight of 398.32 g/mol. Its IUPAC name is (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one.

Molecular Properties

Compound Name(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one
PubChem CID3010881
Molecular FormulaC20H14O9
Molecular Weight398.32 g/mol
Exact Mass398.06
IUPAC Name(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one
SMILESO=C1c2c(O)ccc3c2C2(Oc4cccc5c4C(O3)(O2)[C@H](O)CC5(O)O)C2OC12
InChIInChI=1S/C20H14O9/c21-8-4-5-10-14-12(8)15(23)16-17(26-16)20(14)28-9-3-1-2-7-13(9)19(27-10,29-20)11(22)6-18(7,24)25/h1-5,11,16-17,21-22,24-25H,6H2/t11-,16?,17?,19?,20?/m1/s1
InChIKeySLLAWRQEFYZPNX-RCEPNBATSA-N
XLogP0.07
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
CID 10384141
(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,15-dione
CID 10316560
(1S,2R,4R,5R,12S,13R)-5,7,13-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one
CID 24899654
(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione
CID 162889286
(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 132522276
(1S,11R,20R)-16,20-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3,5,7(23),9,13(22),14,16-heptaene-8,18-dione
CID 10067313
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
5-hydroxyspiro[3H-chromene-2,3'-oxetane]-4-one
CID 71309762
(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 11464404
(1'aR,2'S,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol
CID 3010883
(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
CID 11233399
(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
CID 51683809

Frequently Asked Questions

What is the IUPAC name of (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one?
The IUPAC name of (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one (CID 3010881) is (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one.
What is the SMILES notation for (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one?
The canonical SMILES for (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one is O=C1c2c(O)ccc3c2C2(Oc4cccc5c4C(O3)(O2)[C@H](O)CC5(O)O)C2OC12.
What is the InChIKey of (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one?
The InChIKey is SLLAWRQEFYZPNX-RCEPNBATSA-N. The full InChI is InChI=1S/C20H14O9/c21-8-4-5-10-14-12(8)15(23)16-17(26-16)20(14)28-9-3-1-2-7-13(9)19(27-10,29-20)11(22)6-18(7,24)25/h1-5,11,16-17,21-22,24-25H,6H2/t11-,16?,17?,19?,20?/m1/s1.
What are the key properties of (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one?
(13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one has a molecular weight of 398.32 g/mol, XLogP of 0.07, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-7,13,15,15-tetrahydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one is sourced from PubChem (CID 3010881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).