(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one

C33H44O6 — CID 162816289

IUPAC(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one
SMILESC/C1=C/C=C\C=C/C=C\C[C@H](O)/C(C)=C\C=C/[C@H](C)CC[C@H](O)C[C@@H]([C@H](C)[C@@H](O)c2cccc(O)c2)OC1=O
InChIInChI=1S/C33H44O6/c1-23-13-11-15-24(2)30(36)18-10-8-6-5-7-9-14-25(3)33(38)39-31(22-29(35)20-19-23)26(4)32(37)27-16-12-17-28(34)21-27/h5-17,21,23,26,29-32,34-37H,18-20,22H2,1-4H3/b6-5-,9-7-,10-8-,13-11-,24-15-,25-14-/t23-,26-,29-,30-,31-,32+/m0/s1
InChIKeyYNAQNPGWTKBAKU-ADWLNGJLSA-N
MW536.71 g/mol
LogP6.02
Rot. Bonds3

About (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one

(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one (PubChem CID 162816289) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one.

Molecular Properties

Compound Name(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one
PubChem CID162816289
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one
SMILESC/C1=C/C=C\C=C/C=C\C[C@H](O)/C(C)=C\C=C/[C@H](C)CC[C@H](O)C[C@@H]([C@H](C)[C@@H](O)c2cccc(O)c2)OC1=O
InChIInChI=1S/C33H44O6/c1-23-13-11-15-24(2)30(36)18-10-8-6-5-7-9-14-25(3)33(38)39-31(22-29(35)20-19-23)26(4)32(37)27-16-12-17-28(34)21-27/h5-17,21,23,26,29-32,34-37H,18-20,22H2,1-4H3/b6-5-,9-7-,10-8-,13-11-,24-15-,25-14-/t23-,26-,29-,30-,31-,32+/m0/s1
InChIKeyYNAQNPGWTKBAKU-ADWLNGJLSA-N
XLogP6.02
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one?
The IUPAC name of (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one (CID 162816289) is (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one.
What is the SMILES notation for (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one?
The canonical SMILES for (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one is C/C1=C/C=C\C=C/C=C\C[C@H](O)/C(C)=C\C=C/[C@H](C)CC[C@H](O)C[C@@H]([C@H](C)[C@@H](O)c2cccc(O)c2)OC1=O.
What is the InChIKey of (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one?
The InChIKey is YNAQNPGWTKBAKU-ADWLNGJLSA-N. The full InChI is InChI=1S/C33H44O6/c1-23-13-11-15-24(2)30(36)18-10-8-6-5-7-9-14-25(3)33(38)39-31(22-29(35)20-19-23)26(4)32(37)27-16-12-17-28(34)21-27/h5-17,21,23,26,29-32,34-37H,18-20,22H2,1-4H3/b6-5-,9-7-,10-8-,13-11-,24-15-,25-14-/t23-,26-,29-,30-,31-,32+/m0/s1.
What are the key properties of (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one?
(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one has a molecular weight of 536.71 g/mol, XLogP of 6.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one is sourced from PubChem (CID 162816289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).