1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol

C43H72N2O15 — CID 177342209

IUPAC1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
SMILESC=C1COC(CC(C2C[C@@H](O)C(C3CC(O)C4OC(CC(=O)CC5CCOC5)CCC4O3)O2)[C@@H]2C[C@H](CC)OCC2=C)C1.CC(O)CNC(=O)CCC(N)=O.CO.O=CO
InChIInChI=1S/C34H52O9.C7H14N2O3.CH2O2.CH4O/c1-4-23-12-26(20(3)17-40-23)27(13-25-9-19(2)16-39-25)31-14-28(36)34(43-31)32-15-29(37)33-30(42-32)6-5-24(41-33)11-22(35)10-21-7-8-38-18-21;1-5(10)4-9-7(12)3-2-6(8)11;2-1-3;1-2/h21,23-34,36-37H,2-18H2,1H3;5,10H,2-4H2,1H3,(H2,8,11)(H,9,12);1H,(H,2,3);2H,1H3/t21?,23-,24?,25?,26+,27?,28+,29?,30?,31?,32?,33?,34?;;;/m0.../s1
InChIKeyKURXCFWWSMAROW-BKNLSEBPSA-N
MW857.05 g/mol
LogP1.74
Rot. Bonds15

About 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol

1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol (PubChem CID 177342209) has the molecular formula C43H72N2O15 and a molecular weight of 857.05 g/mol. Its IUPAC name is 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol.

Molecular Properties

Compound Name1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
PubChem CID177342209
Molecular FormulaC43H72N2O15
Molecular Weight857.05 g/mol
Exact Mass856.49
IUPAC Name1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
SMILESC=C1COC(CC(C2C[C@@H](O)C(C3CC(O)C4OC(CC(=O)CC5CCOC5)CCC4O3)O2)[C@@H]2C[C@H](CC)OCC2=C)C1.CC(O)CNC(=O)CCC(N)=O.CO.O=CO
InChIInChI=1S/C34H52O9.C7H14N2O3.CH2O2.CH4O/c1-4-23-12-26(20(3)17-40-23)27(13-25-9-19(2)16-39-25)31-14-28(36)34(43-31)32-15-29(37)33-30(42-32)6-5-24(41-33)11-22(35)10-21-7-8-38-18-21;1-5(10)4-9-7(12)3-2-6(8)11;2-1-3;1-2/h21,23-34,36-37H,2-18H2,1H3;5,10H,2-4H2,1H3,(H2,8,11)(H,9,12);1H,(H,2,3);2H,1H3/t21?,23-,24?,25?,26+,27?,28+,29?,30?,31?,32?,33?,34?;;;/m0.../s1
InChIKeyKURXCFWWSMAROW-BKNLSEBPSA-N
XLogP1.74
TPSA262.86 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol with MolForge

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Related Compounds

1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 177028586
ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
CID 177180451
ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane
CID 177028561
(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858226
acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
CID 177342195
1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 177180573
6-[(4aR)-3,4-dihydroxy-6-[3-[(2S)-2-methyloxolan-3-yl]-2-oxopropyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-hydroxy-1-(4-methylideneoxolan-2-yl)hexan-3-one
CID 139315975
1-[(4R,4aR,6R,8aS)-4-hydroxy-2-[(1R,3R)-1-hydroxy-3-methoxy-5-[(2S)-4-methylideneoxolan-2-yl]pentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 126695390
(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
CID 170184035
(2S)-2-ethyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S,14R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858274
N-(2-hydroxypropyl)-3-(oxan-4-yl)propanamide
CID 84578706
1-[(7S,11R,13R)-1,8-dihydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-6,10,14-trioxatetracyclo[7.6.0.02,7.011,15]pentadecan-5-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 139316252

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol?
The IUPAC name of 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol (CID 177342209) is 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol.
What is the SMILES notation for 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol?
The canonical SMILES for 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol is C=C1COC(CC(C2C[C@@H](O)C(C3CC(O)C4OC(CC(=O)CC5CCOC5)CCC4O3)O2)[C@@H]2C[C@H](CC)OCC2=C)C1.CC(O)CNC(=O)CCC(N)=O.CO.O=CO.
What is the InChIKey of 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol?
The InChIKey is KURXCFWWSMAROW-BKNLSEBPSA-N. The full InChI is InChI=1S/C34H52O9.C7H14N2O3.CH2O2.CH4O/c1-4-23-12-26(20(3)17-40-23)27(13-25-9-19(2)16-39-25)31-14-28(36)34(43-31)32-15-29(37)33-30(42-32)6-5-24(41-33)11-22(35)10-21-7-8-38-18-21;1-5(10)4-9-7(12)3-2-6(8)11;2-1-3;1-2/h21,23-34,36-37H,2-18H2,1H3;5,10H,2-4H2,1H3,(H2,8,11)(H,9,12);1H,(H,2,3);2H,1H3/t21?,23-,24?,25?,26+,27?,28+,29?,30?,31?,32?,33?,34?;;;/m0.../s1.
What are the key properties of 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol?
1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol has a molecular weight of 857.05 g/mol, XLogP of 1.74, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol is sourced from PubChem (CID 177342209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).