1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C129H182F3N11O15 — CID 158447316

IUPAC1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COCC4(O)CC4)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CCC[C@@H]32)C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C#N)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C(F)(F)F)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5ccc(C#N)n5)CC[C@@H]42)C3C1
InChIInChI=1S/C26H35F3N2O3.2C26H35N3O3.C26H37N3O2.C25H40O4/c1-23(33)7-8-25-14-34-22(20(25)10-23)9-16-17-3-4-19(24(17,2)6-5-18(16)25)21(32)13-31-12-15(11-30-31)26(27,28)29;1-24(31)8-9-26-15-32-23(21(26)12-24)11-17-18-3-4-20(25(18,2)7-5-19(17)26)22(30)14-29-10-6-16(13-27)28-29;1-24(31)7-8-26-15-32-23(21(26)10-24)9-17-18-3-4-20(25(18,2)6-5-19(17)26)22(30)14-29-13-16(11-27)12-28-29;1-25(31)10-8-19-18(12-25)6-7-21-20(19)9-11-26(2)22(21)4-3-5-23(26)24(30)16-29-15-17(13-27)14-28-29;1-23(27)9-7-17-16(13-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(26)14-29-15-25(28)11-12-25/h11-12,16-20,22,33H,3-10,13-14H2,1-2H3;6,10,17-21,23,31H,3-5,7-9,11-12,14-15H2,1-2H3;12-13,17-21,23,31H,3-10,14-15H2,1-2H3;14-15,18-23,31H,3-12,16H2,1-2H3;16-21,27-28H,3-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,23+,24-,25-;2*17-,18-,19?,20+,21?,23+,24+,25-,26-;18-,19+,20-,21-,22+,23-,25-,26+;16-,17+,18-,19-,20+,21-,23-,24+/m00011/s1
InChIKeyHDNWVJUEGKUCPW-LTJBCFOVSA-N
MW2183.93 g/mol
LogP21.17
Rot. Bonds17

About 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 158447316) has the molecular formula C129H182F3N11O15 and a molecular weight of 2183.93 g/mol. Its IUPAC name is 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID158447316
Molecular FormulaC129H182F3N11O15
Molecular Weight2183.93 g/mol
Exact Mass2182.38
IUPAC Name1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COCC4(O)CC4)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CCC[C@@H]32)C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C#N)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C(F)(F)F)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5ccc(C#N)n5)CC[C@@H]42)C3C1
InChIInChI=1S/C26H35F3N2O3.2C26H35N3O3.C26H37N3O2.C25H40O4/c1-23(33)7-8-25-14-34-22(20(25)10-23)9-16-17-3-4-19(24(17,2)6-5-18(16)25)21(32)13-31-12-15(11-30-31)26(27,28)29;1-24(31)8-9-26-15-32-23(21(26)12-24)11-17-18-3-4-20(25(18,2)7-5-19(17)26)22(30)14-29-10-6-16(13-27)28-29;1-24(31)7-8-26-15-32-23(21(26)10-24)9-17-18-3-4-20(25(18,2)6-5-19(17)26)22(30)14-29-13-16(11-27)12-28-29;1-25(31)10-8-19-18(12-25)6-7-21-20(19)9-11-26(2)22(21)4-3-5-23(26)24(30)16-29-15-17(13-27)14-28-29;1-23(27)9-7-17-16(13-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(26)14-29-15-25(28)11-12-25/h11-12,16-20,22,33H,3-10,13-14H2,1-2H3;6,10,17-21,23,31H,3-5,7-9,11-12,14-15H2,1-2H3;12-13,17-21,23,31H,3-10,14-15H2,1-2H3;14-15,18-23,31H,3-12,16H2,1-2H3;16-21,27-28H,3-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,23+,24-,25-;2*17-,18-,19?,20+,21?,23+,24+,25-,26-;18-,19+,20-,21-,22+,23-,25-,26+;16-,17+,18-,19-,20+,21-,23-,24+/m00011/s1
InChIKeyHDNWVJUEGKUCPW-LTJBCFOVSA-N
XLogP21.17
TPSA386.30 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.93
LogP ≤ 521.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 139408329
1-[2-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147742920
1-[2-[(3R,8R,9R,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,8R,9R,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167004299
1-[2-[(3R,5R,8R,9R,10S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 139298019
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 123942674
1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455083
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86294252
ethyliodanuidylethane;1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455084
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 154991410
1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-(3-isocyanopyrazol-1-yl)ethanone
CID 156680578
1-[3-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]pyrazole-4-carbonitrile
CID 156859431

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 158447316) is 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COCC4(O)CC4)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CCC[C@@H]32)C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C#N)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5cc(C(F)(F)F)cn5)CC[C@@H]42)C3C1.C[C@@]1(O)CC[C@]23CO[C@H](C[C@@H]4C2CC[C@]2(C)[C@@H](C(=O)Cn5ccc(C#N)n5)CC[C@@H]42)C3C1.
What is the InChIKey of 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is HDNWVJUEGKUCPW-LTJBCFOVSA-N. The full InChI is InChI=1S/C26H35F3N2O3.2C26H35N3O3.C26H37N3O2.C25H40O4/c1-23(33)7-8-25-14-34-22(20(25)10-23)9-16-17-3-4-19(24(17,2)6-5-18(16)25)21(32)13-31-12-15(11-30-31)26(27,28)29;1-24(31)8-9-26-15-32-23(21(26)12-24)11-17-18-3-4-20(25(18,2)7-5-19(17)26)22(30)14-29-10-6-16(13-27)28-29;1-24(31)7-8-26-15-32-23(21(26)10-24)9-17-18-3-4-20(25(18,2)6-5-19(17)26)22(30)14-29-13-16(11-27)12-28-29;1-25(31)10-8-19-18(12-25)6-7-21-20(19)9-11-26(2)22(21)4-3-5-23(26)24(30)16-29-15-17(13-27)14-28-29;1-23(27)9-7-17-16(13-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(26)14-29-15-25(28)11-12-25/h11-12,16-20,22,33H,3-10,13-14H2,1-2H3;6,10,17-21,23,31H,3-5,7-9,11-12,14-15H2,1-2H3;12-13,17-21,23,31H,3-10,14-15H2,1-2H3;14-15,18-23,31H,3-12,16H2,1-2H3;16-21,27-28H,3-15H2,1-2H3/t16-,17-,18?,19+,20?,22+,23+,24-,25-;2*17-,18-,19?,20+,21?,23+,24+,25-,26-;18-,19+,20-,21-,22+,23-,25-,26+;16-,17+,18-,19-,20+,21-,23-,24+/m00011/s1.
What are the key properties of 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 2183.93 g/mol, XLogP of 21.17, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile;2-[(1-hydroxycyclopropyl)methoxy]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[2-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1-[(1S,5S,6S,9S,10S,12R,15R)-15-hydroxy-5,15-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 158447316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).