(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate

C32H43NO4 — CID 144586899

IUPAC(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C32H43NO4/c1-19(34)37-18-32-11-8-21-26(22(32)16-28(2,3)12-13-32)23(35)14-25-30(21,6)10-9-24-29(4,5)27(36)20(17-33)15-31(24,25)7/h14-15,21-22,24,26H,8-13,16,18H2,1-7H3
InChIKeyXKEOCFNYQWBOLB-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.38
Rot. Bonds2

About (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate

(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate (PubChem CID 144586899) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate.

Molecular Properties

Compound Name(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
PubChem CID144586899
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C32H43NO4/c1-19(34)37-18-32-11-8-21-26(22(32)16-28(2,3)12-13-32)23(35)14-25-30(21,6)10-9-24-29(4,5)27(36)20(17-33)15-31(24,25)7/h14-15,21-22,24,26H,8-13,16,18H2,1-7H3
InChIKeyXKEOCFNYQWBOLB-UHFFFAOYSA-N
XLogP6.38
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate?
The IUPAC name of (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate (CID 144586899) is (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate.
What is the SMILES notation for (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate?
The canonical SMILES for (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate is CC(=O)OCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate?
The InChIKey is XKEOCFNYQWBOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-19(34)37-18-32-11-8-21-26(22(32)16-28(2,3)12-13-32)23(35)14-25-30(21,6)10-9-24-29(4,5)27(36)20(17-33)15-31(24,25)7/h14-15,21-22,24,26H,8-13,16,18H2,1-7H3.
What are the key properties of (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate?
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate has a molecular weight of 505.70 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate is sourced from PubChem (CID 144586899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).