(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

C38H58N2O11 — CID 144949260

IUPAC(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
SMILESCN(C)CC1C(=O)OC2C3[C@@H](CC(=O)[C@]34CC[C@]3(O)[C@@H]5[C@H]6OC(=O)C(CN(C)C)[C@@H]6CCC(O)(CO)[C@@H]5C[C@@]35OC(C)(C)C45)[C@@](O)(CO)CC[C@@H]12
InChIInChI=1S/C38H58N2O11/c1-33(2)32-36(25(43)13-23-26(36)28-19(7-9-34(23,46)17-41)21(15-39(3)4)30(44)49-28)11-12-37(48)27-24(14-38(32,37)51-33)35(47,18-42)10-8-20-22(16-40(5)6)31(45)50-29(20)27/h19-24,26-29,32,41-42,46-48H,7-18H2,1-6H3/t19-,20-,21?,22?,23+,24+,26?,27-,28?,29-,32?,34-,35?,36+,37-,38-/m0/s1
InChIKeyTWQKDPXALQTMER-GZJIASISSA-N
MW718.88 g/mol
LogP-0.02
Rot. Bonds6

About (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

(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 (PubChem CID 144949260) has the molecular formula C38H58N2O11 and a molecular weight of 718.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144949260
Molecular FormulaC38H58N2O11
Molecular Weight718.88 g/mol
Exact Mass718.40
IUPAC Name(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
SMILESCN(C)CC1C(=O)OC2C3[C@@H](CC(=O)[C@]34CC[C@]3(O)[C@@H]5[C@H]6OC(=O)C(CN(C)C)[C@@H]6CCC(O)(CO)[C@@H]5C[C@@]35OC(C)(C)C45)[C@@](O)(CO)CC[C@@H]12
InChIInChI=1S/C38H58N2O11/c1-33(2)32-36(25(43)13-23-26(36)28-19(7-9-34(23,46)17-41)21(15-39(3)4)30(44)49-28)11-12-37(48)27-24(14-38(32,37)51-33)35(47,18-42)10-8-20-22(16-40(5)6)31(45)50-29(20)27/h19-24,26-29,32,41-42,46-48H,7-18H2,1-6H3/t19-,20-,21?,22?,23+,24+,26?,27-,28?,29-,32?,34-,35?,36+,37-,38-/m0/s1
InChIKeyTWQKDPXALQTMER-GZJIASISSA-N
XLogP-0.02
TPSA186.53 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione
CID 129190747
(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
(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
CID 71468146
CID 71468146
CID 71468149
CID 71468149
2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid
CID 146279937
CID 78077721
CID 78077721
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CID 71468145

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CC1C(=O)OC2C3[C@@H](CC(=O)[C@]34CC[C@]3(O)[C@@H]5[C@H]6OC(=O)C(CN(C)C)[C@@H]6CCC(O)(CO)[C@@H]5C[C@@]35OC(C)(C)C45)[C@@](O)(CO)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is TWQKDPXALQTMER-GZJIASISSA-N. The full InChI is InChI=1S/C38H58N2O11/c1-33(2)32-36(25(43)13-23-26(36)28-19(7-9-34(23,46)17-41)21(15-39(3)4)30(44)49-28)11-12-37(48)27-24(14-38(32,37)51-33)35(47,18-42)10-8-20-22(16-40(5)6)31(45)50-29(20)27/h19-24,26-29,32,41-42,46-48H,7-18H2,1-6H3/t19-,20-,21?,22?,23+,24+,26?,27-,28?,29-,32?,34-,35?,36+,37-,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 718.88 g/mol, XLogP of -0.02, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144949260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).