(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

C32H44N2O3 — CID 163440511

IUPAC(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
SMILESCN1C(=O)[C@]23CCC(C)(C)CC2[C@]12C(=O)CC1[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]1(C)[C@]2(C)CC3
InChIInChI=1S/C32H44N2O3/c1-26(2)11-13-31-14-12-30(7)29(6)10-9-20-27(3,4)24(36)19(18-33)16-28(20,5)21(29)15-23(35)32(30,22(31)17-26)34(8)25(31)37/h16,20-22H,9-15,17H2,1-8H3/t20?,21?,22?,28-,29+,30-,31-,32+/m0/s1
InChIKeyAYDDCOYZKYLRJL-JQNYWLSHSA-N
MW504.72 g/mol
LogP5.88
Rot. Bonds

About (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (PubChem CID 163440511) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.

Molecular Properties

Compound Name(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
PubChem CID163440511
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Name(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
SMILESCN1C(=O)[C@]23CCC(C)(C)CC2[C@]12C(=O)CC1[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]1(C)[C@]2(C)CC3
InChIInChI=1S/C32H44N2O3/c1-26(2)11-13-31-14-12-30(7)29(6)10-9-20-27(3,4)24(36)19(18-33)16-28(20,5)21(29)15-23(35)32(30,22(31)17-26)34(8)25(31)37/h16,20-22H,9-15,17H2,1-8H3/t20?,21?,22?,28-,29+,30-,31-,32+/m0/s1
InChIKeyAYDDCOYZKYLRJL-JQNYWLSHSA-N
XLogP5.88
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile with MolForge

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Related Compounds

(1S,4S,5R,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 89119563
(1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 166958942
(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 144586862
(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,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,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,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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The IUPAC name of (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (CID 163440511) is (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.
What is the SMILES notation for (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The canonical SMILES for (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is CN1C(=O)[C@]23CCC(C)(C)CC2[C@]12C(=O)CC1[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]1(C)[C@]2(C)CC3.
What is the InChIKey of (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
The InChIKey is AYDDCOYZKYLRJL-JQNYWLSHSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-26(2)11-13-31-14-12-30(7)29(6)10-9-20-27(3,4)24(36)19(18-33)16-28(20,5)21(29)15-23(35)32(30,22(31)17-26)34(8)25(31)37/h16,20-22H,9-15,17H2,1-8H3/t20?,21?,22?,28-,29+,30-,31-,32+/m0/s1.
What are the key properties of (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?
(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile has a molecular weight of 504.72 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is sourced from PubChem (CID 163440511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).