(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone

C36H50N2O9 — CID 126581214

IUPAC(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone
SMILESCN(C)CC1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@]45OC(C)(C)O[C@@]34CCC[C@]53C(=O)CC4C(=O)CC[C@H]5C(CN(C)C)C(=O)O[C@@H]5C43)C(=O)CC[C@@H]12
InChIInChI=1S/C36H50N2O9/c1-33(2)46-35-13-7-12-34(26(41)14-20-24(39)10-8-18-22(16-37(3)4)31(42)44-29(18)27(20)34)36(35,47-33)15-21-25(40)11-9-19-23(17-38(5)6)32(43)45-30(19)28(21)35/h18-23,27-30H,7-17H2,1-6H3/t18-,19-,20?,21-,22?,23?,27?,28-,29-,30-,34+,35-,36-/m0/s1
InChIKeyHZXKTAOQDZNFSF-OVGJHPJQSA-N
MW654.80 g/mol
LogP2.42
Rot. Bonds4

About (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone

(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone (PubChem CID 126581214) has the molecular formula C36H50N2O9 and a molecular weight of 654.80 g/mol. Its IUPAC name is (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone.

Molecular Properties

Compound Name(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone
PubChem CID126581214
Molecular FormulaC36H50N2O9
Molecular Weight654.80 g/mol
Exact Mass654.35
IUPAC Name(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone
SMILESCN(C)CC1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@]45OC(C)(C)O[C@@]34CCC[C@]53C(=O)CC4C(=O)CC[C@H]5C(CN(C)C)C(=O)O[C@@H]5C43)C(=O)CC[C@@H]12
InChIInChI=1S/C36H50N2O9/c1-33(2)46-35-13-7-12-34(26(41)14-20-24(39)10-8-18-22(16-37(3)4)31(42)44-29(18)27(20)34)36(35,47-33)15-21-25(40)11-9-19-23(17-38(5)6)32(43)45-30(19)28(21)35/h18-23,27-30H,7-17H2,1-6H3/t18-,19-,20?,21-,22?,23?,27?,28-,29-,30-,34+,35-,36-/m0/s1
InChIKeyHZXKTAOQDZNFSF-OVGJHPJQSA-N
XLogP2.42
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone with MolForge

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Related Compounds

(1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione
CID 129190745
(1S,2S,3S,3'aS,6'aR,7S,9'bS,11R,13S,19R)-15,15-diethyl-3',6,6',10-tetramethylidenespiro[4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane-19,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',5,8'-trione;(1S,2S,3S,3'aS,6'aR,7S,9'bS,11R,13S,19R)-15,15-dimethyl-3',6,6',10-tetramethylidenespiro[4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane-19,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',5,8'-trione;(1S,2S,3S,3'aS,6'aR,7S,9'bS,11R,13S,19R)-3',6,6',10-tetramethylidene-15-phenylspiro[4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane-19,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',5,8'-trione
CID 157175706
(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione
CID 126581149
(1'S,2'S,3aS,6R,6aR,9R,9'S,9bS,11'R,15'S,19'S)-3,16'-bis[(dimethylamino)methyl]-2',6,12'-trihydroxy-6,12'-bis(hydroxymethyl)-7',7'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,5'-8,18-dioxapentacyclo[9.8.0.02,9.06,9.015,19]nonadecane]-2,8,17'-trione
CID 144949260
(3R,9R)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 146427277
(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
CID 171439597
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;hydrochloride
CID 54589107
(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 98135631
(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)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 126576938
(E)-but-2-enedioic acid;(1S,2R,4R,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71455956
(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
CID 44568211
[(1S,2S,4R,7E,11S,12R)-12-[(dimethylamino)methyl]-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 155814964

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone?
The IUPAC name of (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone (CID 126581214) is (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone.
What is the SMILES notation for (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone?
The canonical SMILES for (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone is CN(C)CC1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@]45OC(C)(C)O[C@@]34CCC[C@]53C(=O)CC4C(=O)CC[C@H]5C(CN(C)C)C(=O)O[C@@H]5C43)C(=O)CC[C@@H]12.
What is the InChIKey of (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone?
The InChIKey is HZXKTAOQDZNFSF-OVGJHPJQSA-N. The full InChI is InChI=1S/C36H50N2O9/c1-33(2)46-35-13-7-12-34(26(41)14-20-24(39)10-8-18-22(16-37(3)4)31(42)44-29(18)27(20)34)36(35,47-33)15-21-25(40)11-9-19-23(17-38(5)6)32(43)45-30(19)28(21)35/h18-23,27-30H,7-17H2,1-6H3/t18-,19-,20?,21-,22?,23?,27?,28-,29-,30-,34+,35-,36-/m0/s1.
What are the key properties of (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone?
(1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone has a molecular weight of 654.80 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,3aS,6aR,7'S,9R,9bS,11'R,13'S)-3,6'-bis[(dimethylamino)methyl]-19',19'-dimethylspiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,14'-4,18,20-trioxapentacyclo[11.4.3.01,13.02,11.03,7]icosane]-2,5',6,8,10'-pentone is sourced from PubChem (CID 126581214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).