15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C26H38O6 — CID 23567777

IUPAC15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCOC1CC2C=CC3C4CC(=O)OC(C(C)OC)CCCC(O)C(C)C(=O)C4=CC3C2C1
InChIInChI=1S/C26H38O6/c1-14-23(27)6-5-7-24(15(2)30-3)32-25(28)13-21-18-9-8-16-10-17(31-4)11-19(16)20(18)12-22(21)26(14)29/h8-9,12,14-21,23-24,27H,5-7,10-11,13H2,1-4H3
InChIKeyYPMAWTPXRHLPHL-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.47
Rot. Bonds3

About 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 23567777) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID23567777
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCOC1CC2C=CC3C4CC(=O)OC(C(C)OC)CCCC(O)C(C)C(=O)C4=CC3C2C1
InChIInChI=1S/C26H38O6/c1-14-23(27)6-5-7-24(15(2)30-3)32-25(28)13-21-18-9-8-16-10-17(31-4)11-19(16)20(18)12-22(21)26(14)29/h8-9,12,14-21,23-24,27H,5-7,10-11,13H2,1-4H3
InChIKeyYPMAWTPXRHLPHL-UHFFFAOYSA-N
XLogP3.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Spinosyn A 17-pseudoaglycone
CID 11767113
Rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658056
2',3'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658688
2'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90659061
Spinosyn tricyclic macrolactone
CID 90659227
Spinosyn A aglycone
CID 10787308
(1S,2S,5R,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162846503
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162898304
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-butyl-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162910035
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 121297169
[(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
CID 10323711
19-Ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11211808

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 23567777) is 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is COC1CC2C=CC3C4CC(=O)OC(C(C)OC)CCCC(O)C(C)C(=O)C4=CC3C2C1.
What is the InChIKey of 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is YPMAWTPXRHLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-23(27)6-5-7-24(15(2)30-3)32-25(28)13-21-18-9-8-16-10-17(31-4)11-19(16)20(18)12-22(21)26(14)29/h8-9,12,14-21,23-24,27H,5-7,10-11,13H2,1-4H3.
What are the key properties of 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 446.58 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-7-methoxy-19-(1-methoxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 23567777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).