[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate

C33H36N2O11 — CID 70697082

IUPAC[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C33H36N2O11/c1-17(36)44-28-27(18-4-7-26(37)43-16-18)32(3)11-9-24-25(33(32)29(28)46-33)6-5-20-14-23(8-10-31(20,24)2)45-30(38)19-12-21(34(39)40)15-22(13-19)35(41)42/h4,7,12-13,15-16,20,23-25,27-29H,5-6,8-11,14H2,1-3H3/t20-,23+,24+,25-,27+,28-,29-,31+,32-,33-/m1/s1
InChIKeyOHTWGKYFTDDFDI-HVFJOTFISA-N
MW636.65 g/mol
LogP5.48
Rot. Bonds6

About [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate (PubChem CID 70697082) has the molecular formula C33H36N2O11 and a molecular weight of 636.65 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate
PubChem CID70697082
Molecular FormulaC33H36N2O11
Molecular Weight636.65 g/mol
Exact Mass636.23
IUPAC Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C33H36N2O11/c1-17(36)44-28-27(18-4-7-26(37)43-16-18)32(3)11-9-24-25(33(32)29(28)46-33)6-5-20-14-23(8-10-31(20,24)2)45-30(38)19-12-21(34(39)40)15-22(13-19)35(41)42/h4,7,12-13,15-16,20,23-25,27-29H,5-6,8-11,14H2,1-3H3/t20-,23+,24+,25-,27+,28-,29-,31+,32-,33-/m1/s1
InChIKeyOHTWGKYFTDDFDI-HVFJOTFISA-N
XLogP5.48
TPSA181.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate (CID 70697082) is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate is CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1.
What is the InChIKey of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate?
The InChIKey is OHTWGKYFTDDFDI-HVFJOTFISA-N. The full InChI is InChI=1S/C33H36N2O11/c1-17(36)44-28-27(18-4-7-26(37)43-16-18)32(3)11-9-24-25(33(32)29(28)46-33)6-5-20-14-23(8-10-31(20,24)2)45-30(38)19-12-21(34(39)40)15-22(13-19)35(41)42/h4,7,12-13,15-16,20,23-25,27-29H,5-6,8-11,14H2,1-3H3/t20-,23+,24+,25-,27+,28-,29-,31+,32-,33-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate?
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate has a molecular weight of 636.65 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 70697082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).