[(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

C32H41NO4 — CID 166950371

IUPAC[(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
SMILESCC(=O)O[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H41NO4/c1-19(34)37-32-13-9-27(2,3)17-21(32)25-22(35)15-24-28(4)16-20(18-33)26(36)31(11-12-31)23(28)7-8-29(24,5)30(25,6)10-14-32/h15-16,21,23,25H,7-14,17H2,1-6H3/t21-,23+,25-,28-,29+,30+,32-/m0/s1
InChIKeyKNCHDTUIJKECLZ-MKNYEACQSA-N
MW503.68 g/mol
LogP6.28
Rot. Bonds1

About [(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

[(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 (PubChem CID 166950371) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166950371
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name[(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
SMILESCC(=O)O[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H41NO4/c1-19(34)37-32-13-9-27(2,3)17-21(32)25-22(35)15-24-28(4)16-20(18-33)26(36)31(11-12-31)23(28)7-8-29(24,5)30(25,6)10-14-32/h15-16,21,23,25H,7-14,17H2,1-6H3/t21-,23+,25-,28-,29+,30+,32-/m0/s1
InChIKeyKNCHDTUIJKECLZ-MKNYEACQSA-N
XLogP6.28
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

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
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile
CID 162698721
3-[(4aR,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]-N-ethylpropanamide
CID 158082739
(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
(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 126733198
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
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
2-[(4aR,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-decahydropicen-4a-yl]acetic acid
CID 58456495
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
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]acetic acid
CID 67433918
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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of [(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?
The InChIKey is KNCHDTUIJKECLZ-MKNYEACQSA-N. The full InChI is InChI=1S/C32H41NO4/c1-19(34)37-32-13-9-27(2,3)17-21(32)25-22(35)15-24-28(4)16-20(18-33)26(36)31(11-12-31)23(28)7-8-29(24,5)30(25,6)10-14-32/h15-16,21,23,25H,7-14,17H2,1-6H3/t21-,23+,25-,28-,29+,30+,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 503.68 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166950371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).