(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one

C36H52O12 — CID 155032723

IUPAC(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one
SMILESC=C1CC2OC(CCC34COC5C6OC(CCC6OC6C(O3)C(C4)OC56)CC(=O)CC3C(CC1O)OC(CC(O)CO)C3OC)CC2=C
InChIInChI=1S/C36H52O12/c1-17-9-26-18(2)8-22(43-26)6-7-36-14-29-32(48-36)34-35(47-29)33(42-16-36)31-25(46-34)5-4-21(44-31)10-19(38)11-23-27(13-24(17)40)45-28(30(23)41-3)12-20(39)15-37/h20-35,37,39-40H,1-2,4-16H2,3H3
InChIKeyOHKZQUNKNLLURA-UHFFFAOYSA-N
MW676.80 g/mol
LogP1.69
Rot. Bonds4

About (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one

(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one (PubChem CID 155032723) has the molecular formula C36H52O12 and a molecular weight of 676.80 g/mol. Its IUPAC name is (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one.

Molecular Properties

Compound Name(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one
PubChem CID155032723
Molecular FormulaC36H52O12
Molecular Weight676.80 g/mol
Exact Mass676.35
IUPAC Name(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one
SMILESC=C1CC2OC(CCC34COC5C6OC(CCC6OC6C(O3)C(C4)OC56)CC(=O)CC3C(CC1O)OC(CC(O)CO)C3OC)CC2=C
InChIInChI=1S/C36H52O12/c1-17-9-26-18(2)8-22(43-26)6-7-36-14-29-32(48-36)34-35(47-29)33(42-16-36)31-25(46-34)5-4-21(44-31)10-19(38)11-23-27(13-24(17)40)45-28(30(23)41-3)12-20(39)15-37/h20-35,37,39-40H,1-2,4-16H2,3H3
InChIKeyOHKZQUNKNLLURA-UHFFFAOYSA-N
XLogP1.69
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one?
The IUPAC name of (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one (CID 155032723) is (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one.
What is the SMILES notation for (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one?
The canonical SMILES for (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one is C=C1CC2OC(CCC34COC5C6OC(CCC6OC6C(O3)C(C4)OC56)CC(=O)CC3C(CC1O)OC(CC(O)CO)C3OC)CC2=C.
What is the InChIKey of (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one?
The InChIKey is OHKZQUNKNLLURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O12/c1-17-9-26-18(2)8-22(43-26)6-7-36-14-29-32(48-36)34-35(47-29)33(42-16-36)31-25(46-34)5-4-21(44-31)10-19(38)11-23-27(13-24(17)40)45-28(30(23)41-3)12-20(39)15-37/h20-35,37,39-40H,1-2,4-16H2,3H3.
What are the key properties of (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one?
(1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one has a molecular weight of 676.80 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,10S,13R,17R,18R,23R,28R,33S)-17-[(2S)-2,3-dihydroxypropyl]-13-hydroxy-18-methoxy-9,12-dimethylidene-2,16,27,31,34,36,37-heptaoxaoctacyclo[21.9.2.14,29.14,30.17,10.015,19.026,33.028,32]heptatriacontan-21-one is sourced from PubChem (CID 155032723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).