[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

C33H45N3O4 — CID 164588358

IUPAC[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESC/C(N)=N/OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H45N3O4/c1-18-9-12-33(28(39)40-36-20(3)35)14-13-32(8)26(25(33)19(18)2)22(37)15-24-30(6)16-21(17-34)27(38)29(4,5)23(30)10-11-31(24,32)7/h15-16,18-19,23,25-26H,9-14H2,1-8H3,(H2,35,36)/t18-,19+,23+,25+,26-,30+,31-,32-,33+/m1/s1
InChIKeyUWMMJXOXXLHGJT-QQWPJFQMSA-N
MW547.74 g/mol
LogP5.90
Rot. Bonds2

About [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 164588358) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
PubChem CID164588358
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESC/C(N)=N/OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H45N3O4/c1-18-9-12-33(28(39)40-36-20(3)35)14-13-32(8)26(25(33)19(18)2)22(37)15-24-30(6)16-21(17-34)27(38)29(4,5)23(30)10-11-31(24,32)7/h15-16,18-19,23,25-26H,9-14H2,1-8H3,(H2,35,36)/t18-,19+,23+,25+,26-,30+,31-,32-,33+/m1/s1
InChIKeyUWMMJXOXXLHGJT-QQWPJFQMSA-N
XLogP5.90
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

(1-aminoethylideneamino) (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 172826067
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 164588277
(4aR,6aS,6bR,8aS,11S,12aS,14bS)-11-amino-4,4,6a,6b,8a,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506119
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclobutane]-4a-carboxylate
CID 162698737
butyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 101159559
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 164588216
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425
(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-2-methylguanidine
CID 156875041

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?
The IUPAC name of [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 164588358) is [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate is C/C(N)=N/OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?
The InChIKey is UWMMJXOXXLHGJT-QQWPJFQMSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-18-9-12-33(28(39)40-36-20(3)35)14-13-32(8)26(25(33)19(18)2)22(37)15-24-30(6)16-21(17-34)27(38)29(4,5)23(30)10-11-31(24,32)7/h15-16,18-19,23,25-26H,9-14H2,1-8H3,(H2,35,36)/t18-,19+,23+,25+,26-,30+,31-,32-,33+/m1/s1.
What are the key properties of [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?
[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 547.74 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 164588358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).