(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

C23H22O9 — CID 162899167

IUPAC(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
SMILESC[C@H]1C[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@@H](C)O2
InChIInChI=1S/C23H22O9/c1-6-3-8-4-11(25)32-22(8)16-12(6)18(26)15-14(20(16)28)19(27)13-9-5-10(24)23(30,7(2)31-9)17(13)21(15)29/h6-10,22,24,26,28,30H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,22-,23+/m0/s1
InChIKeyGBIXIKAQDQQMMS-LACCEBPMSA-N
MW442.42 g/mol
LogP1.17
Rot. Bonds

About (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

(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 (PubChem CID 162899167) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162899167
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name(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
SMILESC[C@H]1C[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@@H](C)O2
InChIInChI=1S/C23H22O9/c1-6-3-8-4-11(25)32-22(8)16-12(6)18(26)15-14(20(16)28)19(27)13-9-5-10(24)23(30,7(2)31-9)17(13)21(15)29/h6-10,22,24,26,28,30H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,22-,23+/m0/s1
InChIKeyGBIXIKAQDQQMMS-LACCEBPMSA-N
XLogP1.17
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@@H](C)O2.
What is the InChIKey of (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?
The InChIKey is GBIXIKAQDQQMMS-LACCEBPMSA-N. The full InChI is InChI=1S/C23H22O9/c1-6-3-8-4-11(25)32-22(8)16-12(6)18(26)15-14(20(16)28)19(27)13-9-5-10(24)23(30,7(2)31-9)17(13)21(15)29/h6-10,22,24,26,28,30H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.42 g/mol, XLogP of 1.17, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162899167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).