(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide

C32H46N2O3 — CID 70961111

IUPAC(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESC[C@H]1CC[C@]2(C(=O)N(C)C)CC[C@]3(C)C(C(=O)CC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C32H46N2O3/c1-19-9-12-32(27(37)34(7)8)14-13-31(6)25(21(32)15-19)22(35)16-24-29(4)17-20(18-33)26(36)28(2,3)23(29)10-11-30(24,31)5/h17,19,21,23-25H,9-16H2,1-8H3/t19-,21?,23?,24?,25?,29-,30+,31+,32-/m0/s1
InChIKeyGVJDZDRNEIJOMF-YEXYWRJUSA-N
MW506.73 g/mol
LogP5.98
Rot. Bonds1

About (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide

(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide (PubChem CID 70961111) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
PubChem CID70961111
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESC[C@H]1CC[C@]2(C(=O)N(C)C)CC[C@]3(C)C(C(=O)CC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C32H46N2O3/c1-19-9-12-32(27(37)34(7)8)14-13-31(6)25(21(32)15-19)22(35)16-24-29(4)17-20(18-33)26(36)28(2,3)23(29)10-11-30(24,31)5/h17,19,21,23-25H,9-16H2,1-8H3/t19-,21?,23?,24?,25?,29-,30+,31+,32-/m0/s1
InChIKeyGVJDZDRNEIJOMF-YEXYWRJUSA-N
XLogP5.98
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide with MolForge

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Related Compounds

(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
methyl 2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetate
CID 67434280
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(oxiran-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290226
(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70964050
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-(2-cyanoethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 163447301
8a-(cyanomethylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 72530185
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
(4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(2-chloro-1-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 170092390
[(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate
CID 163783911

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide (CID 70961111) is (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide is C[C@H]1CC[C@]2(C(=O)N(C)C)CC[C@]3(C)C(C(=O)CC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide?
The InChIKey is GVJDZDRNEIJOMF-YEXYWRJUSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-19-9-12-32(27(37)34(7)8)14-13-31(6)25(21(32)15-19)22(35)16-24-29(4)17-20(18-33)26(36)28(2,3)23(29)10-11-30(24,31)5/h17,19,21,23-25H,9-16H2,1-8H3/t19-,21?,23?,24?,25?,29-,30+,31+,32-/m0/s1.
What are the key properties of (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide?
(2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide has a molecular weight of 506.73 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6bR,12aR)-11-cyano-N,N,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-2,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 70961111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).