(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

C38H55NO10Se — CID 71614195

IUPAC(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
SMILESC=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CCC[C@H]([Se]c2ccccc2[N+](=O)[O-])[C@@H]2O[C@H]2C[C@H](C)C1
InChIInChI=1S/C38H55NO10Se/c1-22-16-23(2)18-31-36(49-31)33(50-32-14-11-9-13-29(32)39(46)47)15-10-8-12-24(3)37(44)48-27(6)19-25(4)34(42)35(43)30(41)20-28(40)21-38(7,45)26(5)17-22/h9,11-14,17,23,25,27-28,31,33-36,40,42-43,45H,1,8,10,15-16,18-21H2,2-7H3/b24-12+,26-17+/t23-,25-,27+,28-,31+,33+,34+,35+,36-,38-/m1/s1
InChIKeyUXIMMBXJUQZBJI-FCYSKLQRSA-N
MW764.82 g/mol
LogP4.67
Rot. Bonds3

About (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione (PubChem CID 71614195) has the molecular formula C38H55NO10Se and a molecular weight of 764.82 g/mol. Its IUPAC name is (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione.

Molecular Properties

Compound Name(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
PubChem CID71614195
Molecular FormulaC38H55NO10Se
Molecular Weight764.82 g/mol
Exact Mass765.30
IUPAC Name(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
SMILESC=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CCC[C@H]([Se]c2ccccc2[N+](=O)[O-])[C@@H]2O[C@H]2C[C@H](C)C1
InChIInChI=1S/C38H55NO10Se/c1-22-16-23(2)18-31-36(49-31)33(50-32-14-11-9-13-29(32)39(46)47)15-10-8-12-24(3)37(44)48-27(6)19-25(4)34(42)35(43)30(41)20-28(40)21-38(7,45)26(5)17-22/h9,11-14,17,23,25,27-28,31,33-36,40,42-43,45H,1,8,10,15-16,18-21H2,2-7H3/b24-12+,26-17+/t23-,25-,27+,28-,31+,33+,34+,35+,36-,38-/m1/s1
InChIKeyUXIMMBXJUQZBJI-FCYSKLQRSA-N
XLogP4.67
TPSA179.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.82
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione with MolForge

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Related Compounds

(1S,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26R)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
CID 71614197
(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione
CID 162927113
(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
CID 177419152
9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
CID 177432190
1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione
CID 88611292
1-hydroxyselanyl-2-nitrobenzene
CID 15565401
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 39964339
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
CID 162856563
(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene
CID 11384213
(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
CID 142877745
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70140220

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione?
The IUPAC name of (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione (CID 71614195) is (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione.
What is the SMILES notation for (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione?
The canonical SMILES for (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione is C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CCC[C@H]([Se]c2ccccc2[N+](=O)[O-])[C@@H]2O[C@H]2C[C@H](C)C1.
What is the InChIKey of (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione?
The InChIKey is UXIMMBXJUQZBJI-FCYSKLQRSA-N. The full InChI is InChI=1S/C38H55NO10Se/c1-22-16-23(2)18-31-36(49-31)33(50-32-14-11-9-13-29(32)39(46)47)15-10-8-12-24(3)37(44)48-27(6)19-25(4)34(42)35(43)30(41)20-28(40)21-38(7,45)26(5)17-22/h9,11-14,17,23,25,27-28,31,33-36,40,42-43,45H,1,8,10,15-16,18-21H2,2-7H3/b24-12+,26-17+/t23-,25-,27+,28-,31+,33+,34+,35+,36-,38-/m1/s1.
What are the key properties of (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione?
(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione has a molecular weight of 764.82 g/mol, XLogP of 4.67, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione is sourced from PubChem (CID 71614195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).