(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

C22H20O10 — CID 146157893

IUPAC(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
SMILESCC1OC2CC(=O)OC2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)C2OC(C)[C@]1(O)CC2O
InChIInChI=1S/C22H20O10/c1-5-10-13(21-8(30-5)3-9(24)32-21)17(26)11-12(16(10)25)19(28)15-14(18(11)27)20-7(23)4-22(15,29)6(2)31-20/h5-8,20-21,23,25-26,29H,3-4H2,1-2H3/t5?,6?,7?,8?,20?,21?,22-/m1/s1
InChIKeyMGPXSVNDDTYWBR-RCCZNMCXSA-N
MW444.39 g/mol
LogP0.50
Rot. Bonds

About (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

(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 (PubChem CID 146157893) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146157893
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name(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
SMILESCC1OC2CC(=O)OC2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)C2OC(C)[C@]1(O)CC2O
InChIInChI=1S/C22H20O10/c1-5-10-13(21-8(30-5)3-9(24)32-21)17(26)11-12(16(10)25)19(28)15-14(18(11)27)20-7(23)4-22(15,29)6(2)31-20/h5-8,20-21,23,25-26,29H,3-4H2,1-2H3/t5?,6?,7?,8?,20?,21?,22-/m1/s1
InChIKeyMGPXSVNDDTYWBR-RCCZNMCXSA-N
XLogP0.50
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 ≤ 50.50
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 (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 with MolForge

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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
(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
(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
(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
(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
CID 101285694
methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
CID 163005117
(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
(11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
CID 162921003
(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
CID 162946332
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC2CC(=O)OC2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)C2OC(C)[C@]1(O)CC2O.
What is the InChIKey of (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?
The InChIKey is MGPXSVNDDTYWBR-RCCZNMCXSA-N. The full InChI is InChI=1S/C22H20O10/c1-5-10-13(21-8(30-5)3-9(24)32-21)17(26)11-12(16(10)25)19(28)15-14(18(11)27)20-7(23)4-22(15,29)6(2)31-20/h5-8,20-21,23,25-26,29H,3-4H2,1-2H3/t5?,6?,7?,8?,20?,21?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.39 g/mol, XLogP of 0.50, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146157893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).