4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol

C35H56O11 — CID 78155989

IUPAC4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol
SMILESCC1CC2(OCC(C)(O)C2O)OC2CC3(C)C4C(O)CC5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CC(O)C3(C)C12
InChIInChI=1S/C35H56O11/c1-16-10-35(28(41)31(5,42)15-44-35)46-19-11-30(4)26-17(36)9-20-29(2,3)22(45-27-25(40)24(39)18(37)13-43-27)7-8-33(20)14-34(26,33)12-21(38)32(30,6)23(16)19/h16-28,36-42H,7-15H2,1-6H3
InChIKeyBURFZMFSWQCUCA-UHFFFAOYSA-N
MW652.82 g/mol
LogP1.06
Rot. Bonds2

About 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol

4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol (PubChem CID 78155989) has the molecular formula C35H56O11 and a molecular weight of 652.82 g/mol. Its IUPAC name is 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol.

Molecular Properties

Compound Name4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol
PubChem CID78155989
Molecular FormulaC35H56O11
Molecular Weight652.82 g/mol
Exact Mass652.38
IUPAC Name4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol
SMILESCC1CC2(OCC(C)(O)C2O)OC2CC3(C)C4C(O)CC5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CC(O)C3(C)C12
InChIInChI=1S/C35H56O11/c1-16-10-35(28(41)31(5,42)15-44-35)46-19-11-30(4)26-17(36)9-20-29(2,3)22(45-27-25(40)24(39)18(37)13-43-27)7-8-33(20)14-34(26,33)12-21(38)32(30,6)23(16)19/h16-28,36-42H,7-15H2,1-6H3
InChIKeyBURFZMFSWQCUCA-UHFFFAOYSA-N
XLogP1.06
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol with MolForge

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Related Compounds

[(1'R,3'R,4'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 25200305
(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol
CID 25111819
(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
2-[[(1R,3S,19R,21R)-5-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 46397475
(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-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 11944599
(2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-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 163319940
(2S,3R,4S,5R)-2-[[(9S,16R)-2,16-dihydroxy-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 6324928
[(2S,3'R,4'R,5'R,6'R,10'R,12'S,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 91228844
[(2S,3'R,5R,5'R,6'R,10'R,13'S,16'R,18'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 134159365
[(1S,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 53325243
2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-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 10462208
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

Frequently Asked Questions

What is the IUPAC name of 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol?
The IUPAC name of 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol (CID 78155989) is 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol.
What is the SMILES notation for 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol?
The canonical SMILES for 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol is CC1CC2(OCC(C)(O)C2O)OC2CC3(C)C4C(O)CC5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CC(O)C3(C)C12.
What is the InChIKey of 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol?
The InChIKey is BURFZMFSWQCUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O11/c1-16-10-35(28(41)31(5,42)15-44-35)46-19-11-30(4)26-17(36)9-20-29(2,3)22(45-27-25(40)24(39)18(37)13-43-27)7-8-33(20)14-34(26,33)12-21(38)32(30,6)23(16)19/h16-28,36-42H,7-15H2,1-6H3.
What are the key properties of 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol?
4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol has a molecular weight of 652.82 g/mol, XLogP of 1.06, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol is sourced from PubChem (CID 78155989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).