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

C33H43NO4 — CID 162698737

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCC3(CCC3)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/C33H43NO4/c1-28(2)23-8-11-30(4)24(29(23,3)17-20(19-34)26(28)36)16-22(35)25-21-18-32(9-7-10-32)13-15-33(21,27(37)38-6)14-12-31(25,30)5/h16-17,21,23,25H,7-15,18H2,1-6H3/t21-,23-,25-,29-,30+,31+,33+/m0/s1
InChIKeyWWXFBEBRIXGSCJ-HSUUBFGDSA-N
MW517.71 g/mol
LogP6.52
Rot. Bonds1

About 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

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 (PubChem CID 162698737) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162698737
Molecular FormulaC33H43NO4
Molecular Weight517.71 g/mol
Exact Mass517.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCC3(CCC3)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/C33H43NO4/c1-28(2)23-8-11-30(4)24(29(23,3)17-20(19-34)26(28)36)16-22(35)25-21-18-32(9-7-10-32)13-15-33(21,27(37)38-6)14-12-31(25,30)5/h16-17,21,23,25H,7-15,18H2,1-6H3/t21-,23-,25-,29-,30+,31+,33+/m0/s1
InChIKeyWWXFBEBRIXGSCJ-HSUUBFGDSA-N
XLogP6.52
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(hydroxymethyl)-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 166950434
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
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
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
methyl (4aS,6aR,6bS,12aR,14aR,14bS)-11-fluoro-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 59203404
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
(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
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-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 171835060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC3(CCC3)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 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?
The InChIKey is WWXFBEBRIXGSCJ-HSUUBFGDSA-N. The full InChI is InChI=1S/C33H43NO4/c1-28(2)23-8-11-30(4)24(29(23,3)17-20(19-34)26(28)36)16-22(35)25-21-18-32(9-7-10-32)13-15-33(21,27(37)38-6)14-12-31(25,30)5/h16-17,21,23,25H,7-15,18H2,1-6H3/t21-,23-,25-,29-,30+,31+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.71 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162698737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).