(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

C42H57F3N2O7 — CID 126576958

IUPAC(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CN3CCC(C)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(C(F)(F)F)CC4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C42H57F3N2O7/c1-22-8-14-46(15-9-22)20-31-27-7-5-24(3)29-19-41(52)39(12-13-40(41,51)34(29)36(27)54-38(31)50)32(48)18-28-23(2)4-6-26-30(37(49)53-35(26)33(28)39)21-47-16-10-25(11-17-47)42(43,44)45/h22,25-31,33-36,51-52H,2-21H2,1H3/t26-,27-,28-,29-,30?,31?,33-,34-,35-,36-,39+,40-,41-/m0/s1
InChIKeyNLJWXUKZEUJNSC-LAQCGJNDSA-N
MW758.92 g/mol
LogP5.09
Rot. Bonds4

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (PubChem CID 126576958) has the molecular formula C42H57F3N2O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.

Molecular Properties

Compound Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
PubChem CID126576958
Molecular FormulaC42H57F3N2O7
Molecular Weight758.92 g/mol
Exact Mass758.41
IUPAC Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CN3CCC(C)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(C(F)(F)F)CC4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C42H57F3N2O7/c1-22-8-14-46(15-9-22)20-31-27-7-5-24(3)29-19-41(52)39(12-13-40(41,51)34(29)36(27)54-38(31)50)32(48)18-28-23(2)4-6-26-30(37(49)53-35(26)33(28)39)21-47-16-10-25(11-17-47)42(43,44)45/h22,25-31,33-36,51-52H,2-21H2,1H3/t26-,27-,28-,29-,30?,31?,33-,34-,35-,36-,39+,40-,41-/m0/s1
InChIKeyNLJWXUKZEUJNSC-LAQCGJNDSA-N
XLogP5.09
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (CID 126576958) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.
What is the SMILES notation for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is C=C1CC[C@H]2C(CN3CCC(C)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(C(F)(F)F)CC4)C(=O)O[C@@H]3[C@H]12.
What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The InChIKey is NLJWXUKZEUJNSC-LAQCGJNDSA-N. The full InChI is InChI=1S/C42H57F3N2O7/c1-22-8-14-46(15-9-22)20-31-27-7-5-24(3)29-19-41(52)39(12-13-40(41,51)34(29)36(27)54-38(31)50)32(48)18-28-23(2)4-6-26-30(37(49)53-35(26)33(28)39)21-47-16-10-25(11-17-47)42(43,44)45/h22,25-31,33-36,51-52H,2-21H2,1H3/t26-,27-,28-,29-,30?,31?,33-,34-,35-,36-,39+,40-,41-/m0/s1.
What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione has a molecular weight of 758.92 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-5'-[(4-methylpiperidin-1-yl)methyl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is sourced from PubChem (CID 126576958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).