methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate

C29H37NO4 — CID 138568131

IUPACmethyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C29H37NO4/c1-26(2)10-11-29(25(33)34-5)9-7-19-24(20(29)15-26)22(32)13-23-27(19,3)8-6-18-12-21(31)17(16-30)14-28(18,23)4/h13-14,18-20,24H,6-12,15H2,1-5H3
InChIKeyYXAACWZKMKGMRP-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.35
Rot. Bonds1

About methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate

methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate (PubChem CID 138568131) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
PubChem CID138568131
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Namemethyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C29H37NO4/c1-26(2)10-11-29(25(33)34-5)9-7-19-24(20(29)15-26)22(32)13-23-27(19,3)8-6-18-12-21(31)17(16-30)14-28(18,23)4/h13-14,18-20,24H,6-12,15H2,1-5H3
InChIKeyYXAACWZKMKGMRP-UHFFFAOYSA-N
XLogP5.35
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate (CID 138568131) is methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate is COC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is YXAACWZKMKGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-26(2)10-11-29(25(33)34-5)9-7-19-24(20(29)15-26)22(32)13-23-27(19,3)8-6-18-12-21(31)17(16-30)14-28(18,23)4/h13-14,18-20,24H,6-12,15H2,1-5H3.
What are the key properties of methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 138568131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).