(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

C31H48O10 — CID 71583782

IUPAC(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
SMILESCO[C@H]1/C=C/CCCCC[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/C31H48O10/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/h6-7,9-13,16,18-19,22-26,28-33,35-37H,3-5,8,14-15,17,20-21H2,1-2H3/b9-6-,12-7+,16-11+,18-10+,19-13-/t22-,23+,24-,25+,26-,28-,29+,30-,31-/m1/s1
InChIKeySJEHNUWSINDREU-JXJIJQSDSA-N
MW580.72 g/mol
LogP2.39
Rot. Bonds4

About (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

(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 (PubChem CID 71583782) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71583782
Molecular FormulaC31H48O10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name(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
SMILESCO[C@H]1/C=C/CCCCC[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/C31H48O10/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/h6-7,9-13,16,18-19,22-26,28-33,35-37H,3-5,8,14-15,17,20-21H2,1-2H3/b9-6-,12-7+,16-11+,18-10+,19-13-/t22-,23+,24-,25+,26-,28-,29+,30-,31-/m1/s1
InChIKeySJEHNUWSINDREU-JXJIJQSDSA-N
XLogP2.39
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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,22R)-8,14,16-trihydroxy-22-methyl-1-oxacyclodocosa-3,5,9,11,17-pentaen-2-one
CID 162913525
(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
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
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
8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 72731979
(12S)-12-methyl-1-oxacyclododec-3-en-2-one
CID 154368626

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1/C=C/CCCCC[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,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?
The InChIKey is SJEHNUWSINDREU-JXJIJQSDSA-N. The full InChI is InChI=1S/C31H48O10/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/h6-7,9-13,16,18-19,22-26,28-33,35-37H,3-5,8,14-15,17,20-21H2,1-2H3/b9-6-,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,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?
(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 has a molecular weight of 580.72 g/mol, XLogP of 2.39, 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,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 is sourced from PubChem (CID 71583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).