11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane

C31H46N2O3 — CID 143880604

IUPAC11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
SMILESCC.CC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C(N)=O)CCC(C)(C)CC4C3C(=O)CC21
InChIInChI=1S/C29H40N2O3.C2H6/c1-16-18-6-8-27(4)19-7-9-29(25(31)34)11-10-26(2,3)14-20(29)23(19)21(32)12-22(27)28(18,5)13-17(15-30)24(16)33;1-2/h13,16,18-20,22-23H,6-12,14H2,1-5H3,(H2,31,34);1-2H3
InChIKeyFKYANSAOALKTMK-UHFFFAOYSA-N
MW494.72 g/mol
LogP6.02
Rot. Bonds1

About 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane

11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane (PubChem CID 143880604) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane.

Molecular Properties

Compound Name11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
PubChem CID143880604
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC Name11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
SMILESCC.CC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C(N)=O)CCC(C)(C)CC4C3C(=O)CC21
InChIInChI=1S/C29H40N2O3.C2H6/c1-16-18-6-8-27(4)19-7-9-29(25(31)34)11-10-26(2,3)14-20(29)23(19)21(32)12-22(27)28(18,5)13-17(15-30)24(16)33;1-2/h13,16,18-20,22-23H,6-12,14H2,1-5H3,(H2,31,34);1-2H3
InChIKeyFKYANSAOALKTMK-UHFFFAOYSA-N
XLogP6.02
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane?
The IUPAC name of 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane (CID 143880604) is 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane.
What is the SMILES notation for 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane?
The canonical SMILES for 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane is CC.CC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C(N)=O)CCC(C)(C)CC4C3C(=O)CC21.
What is the InChIKey of 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane?
The InChIKey is FKYANSAOALKTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3.C2H6/c1-16-18-6-8-27(4)19-7-9-29(25(31)34)11-10-26(2,3)14-20(29)23(19)21(32)12-22(27)28(18,5)13-17(15-30)24(16)33;1-2/h13,16,18-20,22-23H,6-12,14H2,1-5H3,(H2,31,34);1-2H3.
What are the key properties of 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane?
11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane has a molecular weight of 494.72 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane is sourced from PubChem (CID 143880604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).