(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide

C32H41F3N2O4 — CID 170137850

IUPAC(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
SMILESCC1(C)C[C@@H]2C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(O)[C@@H]4CC[C@]23C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H41F3N2O4/c1-27(2)13-19-18(20(14-27)26(40)37-16-32(33,34)35)7-9-30(5)24(19)21(38)11-23-28(3)12-17(15-36)25(39)31(6,41)22(28)8-10-29(23,30)4/h11-12,18-20,22,24,41H,7-10,13-14,16H2,1-6H3,(H,37,40)/t18?,19-,20-,22-,24+,28+,29-,30-,31+/m1/s1
InChIKeyYSRCCRBCTLDPRO-UHSCMVNYSA-N
MW574.68 g/mol
LogP5.47
Rot. Bonds2

About (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide

(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide (PubChem CID 170137850) has the molecular formula C32H41F3N2O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide.

Molecular Properties

Compound Name(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
PubChem CID170137850
Molecular FormulaC32H41F3N2O4
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
SMILESCC1(C)C[C@@H]2C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(O)[C@@H]4CC[C@]23C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H41F3N2O4/c1-27(2)13-19-18(20(14-27)26(40)37-16-32(33,34)35)7-9-30(5)24(19)21(38)11-23-28(3)12-17(15-36)25(39)31(6,41)22(28)8-10-29(23,30)4/h11-12,18-20,22,24,41H,7-10,13-14,16H2,1-6H3,(H,37,40)/t18?,19-,20-,22-,24+,28+,29-,30-,31+/m1/s1
InChIKeyYSRCCRBCTLDPRO-UHSCMVNYSA-N
XLogP5.47
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The IUPAC name of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide (CID 170137850) is (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide.
What is the SMILES notation for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The canonical SMILES for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide is CC1(C)C[C@@H]2C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(O)[C@@H]4CC[C@]23C)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The InChIKey is YSRCCRBCTLDPRO-UHSCMVNYSA-N. The full InChI is InChI=1S/C32H41F3N2O4/c1-27(2)13-19-18(20(14-27)26(40)37-16-32(33,34)35)7-9-30(5)24(19)21(38)11-23-28(3)12-17(15-36)25(39)31(6,41)22(28)8-10-29(23,30)4/h11-12,18-20,22,24,41H,7-10,13-14,16H2,1-6H3,(H,37,40)/t18?,19-,20-,22-,24+,28+,29-,30-,31+/m1/s1.
What are the key properties of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide is sourced from PubChem (CID 170137850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).