(5E,8S,14S,16R,17E,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-pentaen-2-one

C30H46O10 — CID 163193007

IUPAC(5E,8S,14S,16R,17E,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-pentaen-2-one
SMILESC[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)CC=CC=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/C30H46O10/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/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3/b9-5?,11-6+,14-8+,16-10?,18-12?/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1
InChIKeyHUEUKSNRFPKEMR-MNMTYXLQSA-N
MW566.69 g/mol
LogP1.74
Rot. Bonds3

About (5E,8S,14S,16R,17E,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-pentaen-2-one

(5E,8S,14S,16R,17E,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-pentaen-2-one (PubChem CID 163193007) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is (5E,8S,14S,16R,17E,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-pentaen-2-one.

Molecular Properties

Compound Name(5E,8S,14S,16R,17E,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-pentaen-2-one
PubChem CID163193007
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Name(5E,8S,14S,16R,17E,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-pentaen-2-one
SMILESC[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)CC=CC=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/C30H46O10/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/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3/b9-5?,11-6+,14-8+,16-10?,18-12?/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1
InChIKeyHUEUKSNRFPKEMR-MNMTYXLQSA-N
XLogP1.74
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5E,8S,14S,16R,17E,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-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,8S,14S,16R,17E,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-pentaen-2-one?
The IUPAC name of (5E,8S,14S,16R,17E,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-pentaen-2-one (CID 163193007) is (5E,8S,14S,16R,17E,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-pentaen-2-one.
What is the SMILES notation for (5E,8S,14S,16R,17E,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-pentaen-2-one?
The canonical SMILES for (5E,8S,14S,16R,17E,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-pentaen-2-one is C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)CC=CC=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,14S,16R,17E,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-pentaen-2-one?
The InChIKey is HUEUKSNRFPKEMR-MNMTYXLQSA-N. The full InChI is InChI=1S/C30H46O10/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/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3/b9-5?,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,14S,16R,17E,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-pentaen-2-one?
(5E,8S,14S,16R,17E,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-pentaen-2-one has a molecular weight of 566.69 g/mol, XLogP of 1.74, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8S,14S,16R,17E,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-pentaen-2-one is sourced from PubChem (CID 163193007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).