(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone

C34H28O8 — CID 163034060

IUPAC(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone
SMILESO=C1C[C@@H]2C3=C(O[C@@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@H]2O1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@]3(C(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20+,21+,23-,24+,29-,30+,31+,34+/m1/s1
InChIKeyYGCDQSYKYWKEBZ-MBVNDGHQSA-N
MW564.59 g/mol
LogP3.95
Rot. Bonds4

About (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone

(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone (PubChem CID 163034060) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone.

Molecular Properties

Compound Name(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone
PubChem CID163034060
Molecular FormulaC34H28O8
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Name(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone
SMILESO=C1C[C@@H]2C3=C(O[C@@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@H]2O1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@]3(C(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20+,21+,23-,24+,29-,30+,31+,34+/m1/s1
InChIKeyYGCDQSYKYWKEBZ-MBVNDGHQSA-N
XLogP3.95
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone?
The IUPAC name of (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone (CID 163034060) is (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone.
What is the SMILES notation for (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone?
The canonical SMILES for (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone is O=C1C[C@@H]2C3=C(O[C@@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@H]2O1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@]3(C(=O)/C=C/c2ccccc2)C1=O.
What is the InChIKey of (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone?
The InChIKey is YGCDQSYKYWKEBZ-MBVNDGHQSA-N. The full InChI is InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20+,21+,23-,24+,29-,30+,31+,34+/m1/s1.
What are the key properties of (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone?
(1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone has a molecular weight of 564.59 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R,11R,14R,15R,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone is sourced from PubChem (CID 163034060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).