(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C35H50N2O4 — CID 73387675

IUPAC(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCCCN(C)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C35H50N2O4/c1-10-17-37(9)28(40)31(5)14-13-30(4)15-16-34(8)33(7)12-11-23-29(2,3)27(39)22(21-36)19-32(23,6)24(33)18-26(38)35(34,41)25(30)20-31/h18-19,23,25,41H,10-17,20H2,1-9H3/t23-,25+,30+,31-,32-,33+,34-,35+/m0/s1
InChIKeyDYBVXZDYZMJWCG-CGSOBSEMSA-N
MW562.80 g/mol
LogP6.19
Rot. Bonds3

About (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 73387675) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID73387675
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCCCN(C)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C35H50N2O4/c1-10-17-37(9)28(40)31(5)14-13-30(4)15-16-34(8)33(7)12-11-23-29(2,3)27(39)22(21-36)19-32(23,6)24(33)18-26(38)35(34,41)25(30)20-31/h18-19,23,25,41H,10-17,20H2,1-9H3/t23-,25+,30+,31-,32-,33+,34-,35+/m0/s1
InChIKeyDYBVXZDYZMJWCG-CGSOBSEMSA-N
XLogP6.19
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 73387675) is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CCCN(C)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is DYBVXZDYZMJWCG-CGSOBSEMSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-10-17-37(9)28(40)31(5)14-13-30(4)15-16-34(8)33(7)12-11-23-29(2,3)27(39)22(21-36)19-32(23,6)24(33)18-26(38)35(34,41)25(30)20-31/h18-19,23,25,41H,10-17,20H2,1-9H3/t23-,25+,30+,31-,32-,33+,34-,35+/m0/s1.
What are the key properties of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 562.80 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,14-dioxo-N-propyl-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 73387675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).