[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate

C39H48N2O9 — CID 125030521

IUPAC[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]23C=C[C@@]2(C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@@]12C)[C@@H]1C(=O)OC(=O)[C@H]13
InChIInChI=1S/C39H48N2O9/c1-21(2)22(3)7-8-23(4)28-9-10-29-36(28,5)13-12-30-37(6)14-11-27(49-33(42)24-17-25(40(45)46)19-26(18-24)41(47)48)20-38(37)15-16-39(29,30)32-31(38)34(43)50-35(32)44/h7-8,15-19,21-23,27-32H,9-14,20H2,1-6H3/b8-7+/t22-,23+,27+,28-,29+,30-,31-,32-,36+,37-,38+,39+/m0/s1
InChIKeyGUHFPOVODRBWFL-NAUQVTLNSA-N
MW688.82 g/mol
LogP8.02
Rot. Bonds8

About [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate

[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate (PubChem CID 125030521) has the molecular formula C39H48N2O9 and a molecular weight of 688.82 g/mol. Its IUPAC name is [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate
PubChem CID125030521
Molecular FormulaC39H48N2O9
Molecular Weight688.82 g/mol
Exact Mass688.34
IUPAC Name[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]23C=C[C@@]2(C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@@]12C)[C@@H]1C(=O)OC(=O)[C@H]13
InChIInChI=1S/C39H48N2O9/c1-21(2)22(3)7-8-23(4)28-9-10-29-36(28,5)13-12-30-37(6)14-11-27(49-33(42)24-17-25(40(45)46)19-26(18-24)41(47)48)20-38(37)15-16-39(29,30)32-31(38)34(43)50-35(32)44/h7-8,15-19,21-23,27-32H,9-14,20H2,1-6H3/b8-7+/t22-,23+,27+,28-,29+,30-,31-,32-,36+,37-,38+,39+/m0/s1
InChIKeyGUHFPOVODRBWFL-NAUQVTLNSA-N
XLogP8.02
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate (CID 125030521) is [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]23C=C[C@@]2(C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@@]12C)[C@@H]1C(=O)OC(=O)[C@H]13.
What is the InChIKey of [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate?
The InChIKey is GUHFPOVODRBWFL-NAUQVTLNSA-N. The full InChI is InChI=1S/C39H48N2O9/c1-21(2)22(3)7-8-23(4)28-9-10-29-36(28,5)13-12-30-37(6)14-11-27(49-33(42)24-17-25(40(45)46)19-26(18-24)41(47)48)20-38(37)15-16-39(29,30)32-31(38)34(43)50-35(32)44/h7-8,15-19,21-23,27-32H,9-14,20H2,1-6H3/b8-7+/t22-,23+,27+,28-,29+,30-,31-,32-,36+,37-,38+,39+/m0/s1.
What are the key properties of [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate?
[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate has a molecular weight of 688.82 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 125030521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).