(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

C22H20O10 — CID 118500705

IUPAC(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
SMILESCC1O[C@H]2CC(O)C1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]31
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/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5-,6?,7-,8-,9?,21+,22?/m0/s1
InChIKeyONQCWTVJMHJRFM-JDUPWPERSA-N
MW444.39 g/mol
LogP0.50
Rot. Bonds

About (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

(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 (PubChem CID 118500705) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118500705
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name(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
SMILESCC1O[C@H]2CC(O)C1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]31
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/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5-,6?,7-,8-,9?,21+,22?/m0/s1
InChIKeyONQCWTVJMHJRFM-JDUPWPERSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@H]2CC(O)C1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]31.
What is the InChIKey of (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?
The InChIKey is ONQCWTVJMHJRFM-JDUPWPERSA-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/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5-,6?,7-,8-,9?,21+,22?/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118500705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).