(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

C31H46O10 — CID 139583255

IUPAC(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCO[C@H]1C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C=C/C=C\C[C@H](O)C1
InChIInChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3+,9-6-,12-7+,16-11+,18-10?,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1
InChIKeyRQTSCDVSKIOZMR-NZBJPMFZSA-N
MW578.70 g/mol
LogP2.17
Rot. Bonds4

About (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (PubChem CID 139583255) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
PubChem CID139583255
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCO[C@H]1C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C=C/C=C\C[C@H](O)C1
InChIInChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3+,9-6-,12-7+,16-11+,18-10?,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1
InChIKeyRQTSCDVSKIOZMR-NZBJPMFZSA-N
XLogP2.17
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The IUPAC name of (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (CID 139583255) is (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.
What is the SMILES notation for (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The canonical SMILES for (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is CO[C@H]1C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C=C/C=C\C[C@H](O)C1.
What is the InChIKey of (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The InChIKey is RQTSCDVSKIOZMR-NZBJPMFZSA-N. The full InChI is InChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3+,9-6-,12-7+,16-11+,18-10?,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1.
What are the key properties of (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
(3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one has a molecular weight of 578.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8S,9E,11Z,14S,16R,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is sourced from PubChem (CID 139583255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).