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

C36H50N2O5 — CID 73387780

About (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 73387780) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
• PubChem CID: 73387780
• Molecular Formula: C36H50N2O5
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.37
• IUPAC Name: (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
• SMILES: CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(C(=O)NC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C36H50N2O5/c1-30(2)24-8-11-34(6)25(33(24,5)19-22(21-37)28(30)40)18-27(39)36(42)26-20-32(4,29(41)38-23-9-16-43-17-10-23)13-12-31(26,3)14-15-35(34,36)7/h18-19,23-24,26,42H,8-17,20H2,1-7H3,(H,38,41)/t24-,26+,31+,32-,33-,34+,35-,36+/m0/s1
• InChIKey: MMJGMYDYDGADMC-NGVHBRROSA-N
• XLogP: 5.62
• TPSA: 116.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 73387780) is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(C(=O)NC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?

The InChIKey is MMJGMYDYDGADMC-NGVHBRROSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-30(2)24-8-11-34(6)25(33(24,5)19-22(21-37)28(30)40)18-27(39)36(42)26-20-32(4,29(41)38-23-9-16-43-17-10-23)13-12-31(26,3)14-15-35(34,36)7/h18-19,23-24,26,42H,8-17,20H2,1-7H3,(H,38,41)/t24-,26+,31+,32-,33-,34+,35-,36+/m0/s1.

What are the key properties of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-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-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 73387780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).