methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate

C33H39NO4 — CID 146506390

IUPACmethyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate
SMILESC#C[C@@]12CC[C@H]3C4(CC4)C(=O)C(C#N)=C[C@]3(C)C1=CC(=O)[C@@H]1[C@@H]3CC(C)(C)CC[C@]3(C(=O)OC)CC[C@]12C
InChIInChI=1S/C33H39NO4/c1-7-33-9-8-23-29(4,17-20(19-34)26(36)32(23)14-15-32)24(33)16-22(35)25-21-18-28(2,3)10-12-31(21,27(37)38-6)13-11-30(25,33)5/h1,16-17,21,23,25H,8-15,18H2,2-6H3/t21-,23+,25-,29-,30+,31-,33+/m0/s1
InChIKeyZPLGTYSECIODKF-JMVROQBKSA-N
MW513.68 g/mol
LogP5.75
Rot. Bonds1

About methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate

methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate (PubChem CID 146506390) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate
PubChem CID146506390
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Namemethyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate
SMILESC#C[C@@]12CC[C@H]3C4(CC4)C(=O)C(C#N)=C[C@]3(C)C1=CC(=O)[C@@H]1[C@@H]3CC(C)(C)CC[C@]3(C(=O)OC)CC[C@]12C
InChIInChI=1S/C33H39NO4/c1-7-33-9-8-23-29(4,17-20(19-34)26(36)32(23)14-15-32)24(33)16-22(35)25-21-18-28(2,3)10-12-31(21,27(37)38-6)13-11-30(25,33)5/h1,16-17,21,23,25H,8-15,18H2,2-6H3/t21-,23+,25-,29-,30+,31-,33+/m0/s1
InChIKeyZPLGTYSECIODKF-JMVROQBKSA-N
XLogP5.75
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284
methyl 11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 68662001
methyl (4aS,6aR,6bS,8aR,9R,12aS)-9-(acetyloxymethyl)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733315
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]cyclopropanecarboxamide
CID 162698734
methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138654150
[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl] acetate
CID 166950371
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 148516715
methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,12a-pentamethyl-9-methylidene-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 166848891
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate (CID 146506390) is methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate is C#C[C@@]12CC[C@H]3C4(CC4)C(=O)C(C#N)=C[C@]3(C)C1=CC(=O)[C@@H]1[C@@H]3CC(C)(C)CC[C@]3(C(=O)OC)CC[C@]12C.
What is the InChIKey of methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate?
The InChIKey is ZPLGTYSECIODKF-JMVROQBKSA-N. The full InChI is InChI=1S/C33H39NO4/c1-7-33-9-8-23-29(4,17-20(19-34)26(36)32(23)14-15-32)24(33)16-22(35)25-21-18-28(2,3)10-12-31(21,27(37)38-6)13-11-30(25,33)5/h1,16-17,21,23,25H,8-15,18H2,2-6H3/t21-,23+,25-,29-,30+,31-,33+/m0/s1.
What are the key properties of methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate?
methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate is sourced from PubChem (CID 146506390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).