methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate

C30H43NO3 — CID 143880640

IUPACmethyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(CCC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2
InChIInChI=1S/C30H43NO3/c1-18-21-9-11-28(4)22-10-12-30(26(33)34-6)14-13-27(2,3)16-23(30)20(22)7-8-24(28)29(21,5)15-19(17-31)25(18)32/h15,18,20-24H,7-14,16H2,1-6H3
InChIKeyIFVUEIPRVFHRTI-UHFFFAOYSA-N
MW465.68 g/mol
LogP6.50
Rot. Bonds1

About methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate

methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 143880640) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID143880640
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Namemethyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(CCC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2
InChIInChI=1S/C30H43NO3/c1-18-21-9-11-28(4)22-10-12-30(26(33)34-6)14-13-27(2,3)16-23(30)20(22)7-8-24(28)29(21,5)15-19(17-31)25(18)32/h15,18,20-24H,7-14,16H2,1-6H3
InChIKeyIFVUEIPRVFHRTI-UHFFFAOYSA-N
XLogP6.50
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 143880640) is methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate is COC(=O)C12CCC3C(CCC4C5(C)C=C(C#N)C(=O)C(C)C5CCC34C)C1CC(C)(C)CC2.
What is the InChIKey of methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate?
The InChIKey is IFVUEIPRVFHRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3/c1-18-21-9-11-28(4)22-10-12-30(26(33)34-6)14-13-27(2,3)16-23(30)20(22)7-8-24(28)29(21,5)15-19(17-31)25(18)32/h15,18,20-24H,7-14,16H2,1-6H3.
What are the key properties of methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate?
methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 465.68 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 143880640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).