(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

C31H32O9 — CID 162820907

IUPAC(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
SMILESCCCC[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(OC5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)C21
InChIInChI=1S/C31H32O9/c1-4-5-7-16-24-26-25(22-17(30(24)40-31(16)37)10-13(2)11-18(22)32)28(35)15-8-6-9-20(23(15)29(26)36)39-21-12-19(33)27(34)14(3)38-21/h6,8-11,14,16,19,21,24,27,30,32-34H,4-5,7,12H2,1-3H3/t14-,16+,19+,21?,24?,27-,30+/m0/s1
InChIKeyWDFDQWLHQVMXSJ-LFJHFNSLSA-N
MW548.59 g/mol
LogP3.80
Rot. Bonds5

About (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione (PubChem CID 162820907) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione.

Molecular Properties

Compound Name(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
PubChem CID162820907
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
SMILESCCCC[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(OC5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)C21
InChIInChI=1S/C31H32O9/c1-4-5-7-16-24-26-25(22-17(30(24)40-31(16)37)10-13(2)11-18(22)32)28(35)15-8-6-9-20(23(15)29(26)36)39-21-12-19(33)27(34)14(3)38-21/h6,8-11,14,16,19,21,24,27,30,32-34H,4-5,7,12H2,1-3H3/t14-,16+,19+,21?,24?,27-,30+/m0/s1
InChIKeyWDFDQWLHQVMXSJ-LFJHFNSLSA-N
XLogP3.80
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione with MolForge

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Related Compounds

(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 71473251
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propan-2-yl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 139584482
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 162868596
(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640
(6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 134844702
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione
CID 89030476
(3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 163111894
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
CID 162888325

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?
The IUPAC name of (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione (CID 162820907) is (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione.
What is the SMILES notation for (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?
The canonical SMILES for (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione is CCCC[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(OC5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)C21.
What is the InChIKey of (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?
The InChIKey is WDFDQWLHQVMXSJ-LFJHFNSLSA-N. The full InChI is InChI=1S/C31H32O9/c1-4-5-7-16-24-26-25(22-17(30(24)40-31(16)37)10-13(2)11-18(22)32)28(35)15-8-6-9-20(23(15)29(26)36)39-21-12-19(33)27(34)14(3)38-21/h6,8-11,14,16,19,21,24,27,30,32-34H,4-5,7,12H2,1-3H3/t14-,16+,19+,21?,24?,27-,30+/m0/s1.
What are the key properties of (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?
(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione has a molecular weight of 548.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione is sourced from PubChem (CID 162820907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).