3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid

C34H42O14 — CID 163100748

IUPAC3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
SMILESCCCCCc1cc(OO[C@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4
InChIInChI=1S/C34H42O14/c1-4-5-6-7-17-9-18(47-48-33-28(39)27(38)24(45-34(33)40)14-41-26(37)12-25(35)36)10-21-29(17)42-13-22-19-11-23-32(44-15-43-23)20(8-16(2)3)30(19)46-31(21)22/h9-11,16,22,24,27-28,31,33-34,38-40H,4-8,12-15H2,1-3H3,(H,35,36)/t22-,24+,27+,28-,31+,33-,34+/m0/s1
InChIKeyDKOFCKROEIZGNS-DFJQPRJWSA-N
MW674.70 g/mol
LogP3.09
Rot. Bonds13

About 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163100748) has the molecular formula C34H42O14 and a molecular weight of 674.70 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
PubChem CID163100748
Molecular FormulaC34H42O14
Molecular Weight674.70 g/mol
Exact Mass674.26
IUPAC Name3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
SMILESCCCCCc1cc(OO[C@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4
InChIInChI=1S/C34H42O14/c1-4-5-6-7-17-9-18(47-48-33-28(39)27(38)24(45-34(33)40)14-41-26(37)12-25(35)36)10-21-29(17)42-13-22-19-11-23-32(44-15-43-23)20(8-16(2)3)30(19)46-31(21)22/h9-11,16,22,24,27-28,31,33-34,38-40H,4-8,12-15H2,1-3H3,(H,35,36)/t22-,24+,27+,28-,31+,33-,34+/m0/s1
InChIKeyDKOFCKROEIZGNS-DFJQPRJWSA-N
XLogP3.09
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid (CID 163100748) is 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid is CCCCCc1cc(OO[C@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4.
What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The InChIKey is DKOFCKROEIZGNS-DFJQPRJWSA-N. The full InChI is InChI=1S/C34H42O14/c1-4-5-6-7-17-9-18(47-48-33-28(39)27(38)24(45-34(33)40)14-41-26(37)12-25(35)36)10-21-29(17)42-13-22-19-11-23-32(44-15-43-23)20(8-16(2)3)30(19)46-31(21)22/h9-11,16,22,24,27-28,31,33-34,38-40H,4-8,12-15H2,1-3H3,(H,35,36)/t22-,24+,27+,28-,31+,33-,34+/m0/s1.
What are the key properties of 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 674.70 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-[[(1R,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163100748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).