(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione

C22H20O10 — CID 136700183

IUPAC(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1
InChIInChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,21+,22+/m0/s1
InChIKeyQBQXQYSJPWXZJL-LHKCJDRRSA-N
MW444.39 g/mol
LogP0.29
Rot. Bonds

About (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione

(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione (PubChem CID 136700183) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione.

Molecular Properties

Compound Name(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
PubChem CID136700183
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1
InChIInChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,21+,22+/m0/s1
InChIKeyQBQXQYSJPWXZJL-LHKCJDRRSA-N
XLogP0.29
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione 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,7S,11S,13S)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 118500705
(1R,7S,11S,13S,19S,20R,23S)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,21-dioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 162899167
(11R,15R,17R)-4-hydroxy-5-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 154706999
(7S,11S,13S)-5,15,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 118500706
(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 154804757
(19S)-5,15,19,22-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 146157893
(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 163006859
3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
CID 78178149
(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 102159759
methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
CID 10484629
2-[(1S,9S,10S,16R,18R)-1,5,10,12,19-pentahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic acid
CID 163052840
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137256752

Frequently Asked Questions

What is the IUPAC name of (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione?
The IUPAC name of (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione (CID 136700183) is (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione.
What is the SMILES notation for (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione?
The canonical SMILES for (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione is C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1.
What is the InChIKey of (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione?
The InChIKey is QBQXQYSJPWXZJL-LHKCJDRRSA-N. The full InChI is InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,21+,22+/m0/s1.
What are the key properties of (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione?
(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione has a molecular weight of 444.39 g/mol, XLogP of 0.29, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione is sourced from PubChem (CID 136700183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).