(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

C36H54O9 — CID 162846503

IUPAC(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
SMILESCC/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C36H54O9/c1-8-9-11-22-12-10-13-30(37)20(3)32(39)29-17-27-25(28(29)18-31(38)44-22)14-19(2)24-15-23(16-26(24)27)45-36-35(42-7)34(41-6)33(40-5)21(4)43-36/h9,11,14,17,20-28,30,33-37H,8,10,12-13,15-16,18H2,1-7H3/b11-9+/t20-,21+,22+,23-,24+,25-,26-,27-,28+,30+,33+,34-,35-,36+/m1/s1
InChIKeyJZPVHPRJAZUVLI-KZBJQOSNSA-N
MW630.82 g/mol
LogP4.95
Rot. Bonds7

About (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

(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 (PubChem CID 162846503) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162846503
Molecular FormulaC36H54O9
Molecular Weight630.82 g/mol
Exact Mass630.38
IUPAC Name(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
SMILESCC/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C36H54O9/c1-8-9-11-22-12-10-13-30(37)20(3)32(39)29-17-27-25(28(29)18-31(38)44-22)14-19(2)24-15-23(16-26(24)27)45-36-35(42-7)34(41-6)33(40-5)21(4)43-36/h9,11,14,17,20-28,30,33-37H,8,10,12-13,15-16,18H2,1-7H3/b11-9+/t20-,21+,22+,23-,24+,25-,26-,27-,28+,30+,33+,34-,35-,36+/m1/s1
InChIKeyJZPVHPRJAZUVLI-KZBJQOSNSA-N
XLogP4.95
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is JZPVHPRJAZUVLI-KZBJQOSNSA-N. The full InChI is InChI=1S/C36H54O9/c1-8-9-11-22-12-10-13-30(37)20(3)32(39)29-17-27-25(28(29)18-31(38)44-22)14-19(2)24-15-23(16-26(24)27)45-36-35(42-7)34(41-6)33(40-5)21(4)43-36/h9,11,14,17,20-28,30,33-37H,8,10,12-13,15-16,18H2,1-7H3/b11-9+/t20-,21+,22+,23-,24+,25-,26-,27-,28+,30+,33+,34-,35-,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.82 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162846503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).