(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile

C32H47NO3 — CID 170092918

IUPAC(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile
SMILESCCOC[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H47NO3/c1-8-36-19-32-13-11-28(3,4)17-23(32)26-24(34)15-25-29(5)16-21(18-33)27(35)20(2)22(29)9-10-30(25,6)31(26,7)12-14-32/h16,20,22-23,25-26H,8-15,17,19H2,1-7H3/t20-,22-,23?,25+,26?,29-,30+,31+,32+/m0/s1
InChIKeyUHKNWDLNNYPRIE-BERCAWFNSA-N
MW493.73 g/mol
LogP6.93
Rot. Bonds3

About (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile

(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile (PubChem CID 170092918) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile
PubChem CID170092918
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile
SMILESCCOC[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H47NO3/c1-8-36-19-32-13-11-28(3,4)17-23(32)26-24(34)15-25-29(5)16-21(18-33)27(35)20(2)22(29)9-10-30(25,6)31(26,7)12-14-32/h16,20,22-23,25-26H,8-15,17,19H2,1-7H3/t20-,22-,23?,25+,26?,29-,30+,31+,32+/m0/s1
InChIKeyUHKNWDLNNYPRIE-BERCAWFNSA-N
XLogP6.93
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile with MolForge

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Related Compounds

2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 143880878
(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
(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
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
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
8a-(benzenesulfonylmethyl)-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 76791336
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
(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
(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile?
The IUPAC name of (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile (CID 170092918) is (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile?
The canonical SMILES for (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile is CCOC[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile?
The InChIKey is UHKNWDLNNYPRIE-BERCAWFNSA-N. The full InChI is InChI=1S/C32H47NO3/c1-8-36-19-32-13-11-28(3,4)17-23(32)26-24(34)15-25-29(5)16-21(18-33)27(35)20(2)22(29)9-10-30(25,6)31(26,7)12-14-32/h16,20,22-23,25-26H,8-15,17,19H2,1-7H3/t20-,22-,23?,25+,26?,29-,30+,31+,32+/m0/s1.
What are the key properties of (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile?
(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile has a molecular weight of 493.73 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 170092918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).