(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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

C30H44O10 — CID 163194197

IUPAC(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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
SMILESC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](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=CC(=O)O1
InChIInChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5+,11-6+,14-8+,16-10+,18-12?/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1
InChIKeyNDMBRILKNZCXKI-PVBIKFSWSA-N
MW564.67 g/mol
LogP1.52
Rot. Bonds3

About (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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

(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 163194197) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 CID163194197
Molecular FormulaC30H44O10
Molecular Weight564.67 g/mol
Exact Mass564.29
IUPAC Name(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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
SMILESC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](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=CC(=O)O1
InChIInChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5+,11-6+,14-8+,16-10+,18-12?/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1
InChIKeyNDMBRILKNZCXKI-PVBIKFSWSA-N
XLogP1.52
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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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Related Compounds

(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-8-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 23634446
(3Z,5E,8S,11Z,14S,16R,17E,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 139585470
(9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 172816157
(3Z,5E,8S,9E,11Z,14S,16R,17E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one
CID 71583782
(3Z,5Z,8R,9Z,11Z,14R,16R,17Z,19Z,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163070469
(3Z,5E,8R,9E,11Z,14S,16R,17E,22R)-8,14,16-trihydroxy-22-methyl-1-oxacyclodocosa-3,5,9,11,17-pentaen-2-one
CID 162913525
4-[[(3E,5E,9E,11Z,17E,19E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
CID 156963218
(3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 139587772
(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 5468580
(3Z,5E,8R,9E,11Z,14S,16R,17E,19E,24S)-24-ethyl-8,14,16-trihydroxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163101541
8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 72731979
4-[[(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]-4-oxobutanoic acid
CID 102007426

Frequently Asked Questions

What is the IUPAC name of (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 163194197) is (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](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=CC(=O)O1.
What is the InChIKey of (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 NDMBRILKNZCXKI-PVBIKFSWSA-N. The full InChI is InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5+,11-6+,14-8+,16-10+,18-12?/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1.
What are the key properties of (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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?
(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 564.67 g/mol, XLogP of 1.52, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-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 163194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).