2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol

C35H56O10 — CID 4577626

IUPAC2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol
SMILESCC12CCC(C(C)(C)O)(OCC34CCC56CC57CCC(OC5OCC(O)C(O)C5O)C(C)(C)C7CCC6C3(C)C(O)C(O)C14)O2
InChIInChI=1S/C35H56O10/c1-28(2)19-7-8-20-31(6)26(40)24(39)25-30(5)11-14-35(45-30,29(3,4)41)43-17-34(25,31)13-12-33(20)16-32(19,33)10-9-21(28)44-27-23(38)22(37)18(36)15-42-27/h18-27,36-41H,7-17H2,1-6H3
InChIKeyAWNMTBBVPSHMGC-UHFFFAOYSA-N
MW636.82 g/mol
LogP2.24
Rot. Bonds3

About 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol (PubChem CID 4577626) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol
PubChem CID4577626
Molecular FormulaC35H56O10
Molecular Weight636.82 g/mol
Exact Mass636.39
IUPAC Name2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol
SMILESCC12CCC(C(C)(C)O)(OCC34CCC56CC57CCC(OC5OCC(O)C(O)C5O)C(C)(C)C7CCC6C3(C)C(O)C(O)C14)O2
InChIInChI=1S/C35H56O10/c1-28(2)19-7-8-20-31(6)26(40)24(39)25-30(5)11-14-35(45-30,29(3,4)41)43-17-34(25,31)13-12-33(20)16-32(19,33)10-9-21(28)44-27-23(38)22(37)18(36)15-42-27/h18-27,36-41H,7-17H2,1-6H3
InChIKeyAWNMTBBVPSHMGC-UHFFFAOYSA-N
XLogP2.24
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

[4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
CID 162911830
[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162925516
(2S,3R,4S,5R)-2-[[(2R,3S,7R,9S,12R,14S,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 53467380
5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid
CID 146000953
2-[[(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 146158459
(2R,3S,4R,5S)-2-[[(1S,2S,3S,4S,7R,9S,12R,14S,17R,18S,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163088555
(2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 23304298
2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-1-one
CID 58469680
(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
CID 89436220
2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 162903019
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,19R,21S,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 15767758
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4S,7S,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163006193

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol (CID 4577626) is 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol is CC12CCC(C(C)(C)O)(OCC34CCC56CC57CCC(OC5OCC(O)C(O)C5O)C(C)(C)C7CCC6C3(C)C(O)C(O)C14)O2.
What is the InChIKey of 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol?
The InChIKey is AWNMTBBVPSHMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O10/c1-28(2)19-7-8-20-31(6)26(40)24(39)25-30(5)11-14-35(45-30,29(3,4)41)43-17-34(25,31)13-12-33(20)16-32(19,33)10-9-21(28)44-27-23(38)22(37)18(36)15-42-27/h18-27,36-41H,7-17H2,1-6H3.
What are the key properties of 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol?
2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol has a molecular weight of 636.82 g/mol, XLogP of 2.24, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 4577626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).