(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine

C167H238N12O19 — CID 160914423

IUPAC(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine
SMILESCC(=O)N(CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=O.CC(=O)NCC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC1(C)CC[C@]2(C(=O)CN)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CNN.Cc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C36H50N2O5.C34H48N2O4.C33H45N3O3.C32H46N2O3.C31H43NO4.CH6N2/c1-21(39)38(22(2)40)20-28(42)36-14-12-31(3,4)18-24(36)29-25(41)16-27-33(7)17-23(19-37)30(43)32(5,6)26(33)10-11-34(27,8)35(29,9)13-15-36;1-20(37)36-19-26(39)34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(18-35)28(40)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34;1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33;1-27(2)10-12-32(24(36)18-34)13-11-31(7)25(20(32)16-27)21(35)14-23-29(5)15-19(17-33)26(37)28(3,4)22(29)8-9-30(23,31)6;1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6;1-3-2/h17,24,26-27,29H,10-16,18,20H2,1-9H3;16,22,24-25,27H,9-15,17,19H2,1-8H3,(H,36,37);16,21,23-25H,9-15,17H2,1-8H3;15,20,22-23,25H,8-14,16,18,34H2,1-7H3;15,19,21-23H,8-14,16H2,1-7H3,(H,35,36);3H,2H2,1H3/t24-,26-,27+,29-,33-,34+,35+,36-;22-,24-,25+,27-,31-,32+,33+,34-;21-,23-,24+,25-,30-,31+,32+,33-;20-,22-,23+,25-,29-,30+,31+,32-;19-,21-,22+,23-,28-,29+,30+,31-;/m00000./s1
InChIKeySRFHRUVSOROSAT-ABRRQXFNSA-N
MW2717.81 g/mol
LogP30.43
Rot. Bonds10

About (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine (PubChem CID 160914423) has the molecular formula C167H238N12O19 and a molecular weight of 2717.81 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine
PubChem CID160914423
Molecular FormulaC167H238N12O19
Molecular Weight2717.81 g/mol
Exact Mass2715.80
IUPAC Name(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine
SMILESCC(=O)N(CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=O.CC(=O)NCC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC1(C)CC[C@]2(C(=O)CN)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CNN.Cc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C36H50N2O5.C34H48N2O4.C33H45N3O3.C32H46N2O3.C31H43NO4.CH6N2/c1-21(39)38(22(2)40)20-28(42)36-14-12-31(3,4)18-24(36)29-25(41)16-27-33(7)17-23(19-37)30(43)32(5,6)26(33)10-11-34(27,8)35(29,9)13-15-36;1-20(37)36-19-26(39)34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(18-35)28(40)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34;1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33;1-27(2)10-12-32(24(36)18-34)13-11-31(7)25(20(32)16-27)21(35)14-23-29(5)15-19(17-33)26(37)28(3,4)22(29)8-9-30(23,31)6;1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6;1-3-2/h17,24,26-27,29H,10-16,18,20H2,1-9H3;16,22,24-25,27H,9-15,17,19H2,1-8H3,(H,36,37);16,21,23-25H,9-15,17H2,1-8H3;15,20,22-23,25H,8-14,16,18,34H2,1-7H3;15,19,21-23H,8-14,16H2,1-7H3,(H,35,36);3H,2H2,1H3/t24-,26-,27+,29-,33-,34+,35+,36-;22-,24-,25+,27-,31-,32+,33+,34-;21-,23-,24+,25-,30-,31+,32+,33-;20-,22-,23+,25-,29-,30+,31+,32-;19-,21-,22+,23-,28-,29+,30+,31-;/m00000./s1
InChIKeySRFHRUVSOROSAT-ABRRQXFNSA-N
XLogP30.43
TPSA547.63 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002717.81
LogP ≤ 530.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine with MolForge

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Related Compounds

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
(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
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,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
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,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-(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
(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
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-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-carboxylic acid
CID 123806204

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine?
The IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine (CID 160914423) is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine.
What is the SMILES notation for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine?
The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine is CC(=O)N(CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=O.CC(=O)NCC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC1(C)CC[C@]2(C(=O)CN)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CNN.Cc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1.
What is the InChIKey of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine?
The InChIKey is SRFHRUVSOROSAT-ABRRQXFNSA-N. The full InChI is InChI=1S/C36H50N2O5.C34H48N2O4.C33H45N3O3.C32H46N2O3.C31H43NO4.CH6N2/c1-21(39)38(22(2)40)20-28(42)36-14-12-31(3,4)18-24(36)29-25(41)16-27-33(7)17-23(19-37)30(43)32(5,6)26(33)10-11-34(27,8)35(29,9)13-15-36;1-20(37)36-19-26(39)34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(18-35)28(40)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34;1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33;1-27(2)10-12-32(24(36)18-34)13-11-31(7)25(20(32)16-27)21(35)14-23-29(5)15-19(17-33)26(37)28(3,4)22(29)8-9-30(23,31)6;1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6;1-3-2/h17,24,26-27,29H,10-16,18,20H2,1-9H3;16,22,24-25,27H,9-15,17,19H2,1-8H3,(H,36,37);16,21,23-25H,9-15,17H2,1-8H3;15,20,22-23,25H,8-14,16,18,34H2,1-7H3;15,19,21-23H,8-14,16H2,1-7H3,(H,35,36);3H,2H2,1H3/t24-,26-,27+,29-,33-,34+,35+,36-;22-,24-,25+,27-,31-,32+,33+,34-;21-,23-,24+,25-,30-,31+,32+,33-;20-,22-,23+,25-,29-,30+,31+,32-;19-,21-,22+,23-,28-,29+,30+,31-;/m00000./s1.
What are the key properties of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine?
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine has a molecular weight of 2717.81 g/mol, XLogP of 30.43, 10 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(2-aminoacetyl)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]acetamide;N-[2-[(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-dodecahydropicen-4a-yl]-2-oxoethyl]-N-acetylacetamide;(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-carboxylic acid;methylhydrazine is sourced from PubChem (CID 160914423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).