ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate

C32H48N2O4 — CID 143880610

IUPACethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
SMILESCC.COC(=O)C12CCC3C(/C(=N/O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2
InChIInChI=1S/C30H42N2O4.C2H6/c1-17-19-7-9-28(4)20-8-10-30(26(34)36-6)12-11-27(2,3)15-21(30)24(20)22(32-35)13-23(28)29(19,5)14-18(16-31)25(17)33;1-2/h14,17,19-21,23-24,35H,7-13,15H2,1-6H3;1-2H3/b32-22+;
InChIKeyNPJOLCQHKVVLLO-BMFJENFKSA-N
MW524.75 g/mol
LogP6.97
Rot. Bonds1

About ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate

ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 143880610) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Nameethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
PubChem CID143880610
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Nameethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
SMILESCC.COC(=O)C12CCC3C(/C(=N/O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2
InChIInChI=1S/C30H42N2O4.C2H6/c1-17-19-7-9-28(4)20-8-10-30(26(34)36-6)12-11-27(2,3)15-21(30)24(20)22(32-35)13-23(28)29(19,5)14-18(16-31)25(17)33;1-2/h14,17,19-21,23-24,35H,7-13,15H2,1-6H3;1-2H3/b32-22+;
InChIKeyNPJOLCQHKVVLLO-BMFJENFKSA-N
XLogP6.97
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate (CID 143880610) is ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate is CC.COC(=O)C12CCC3C(/C(=N/O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2.
What is the InChIKey of ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is NPJOLCQHKVVLLO-BMFJENFKSA-N. The full InChI is InChI=1S/C30H42N2O4.C2H6/c1-17-19-7-9-28(4)20-8-10-30(26(34)36-6)12-11-27(2,3)15-21(30)24(20)22(32-35)13-23(28)29(19,5)14-18(16-31)25(17)33;1-2/h14,17,19-21,23-24,35H,7-13,15H2,1-6H3;1-2H3/b32-22+;.
What are the key properties of ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate?
ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 6.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 143880610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).