[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

C40H70O15 — CID 139589215

IUPAC[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](C(C)[C@@H](C)O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@](C)(O)C[C@@H]2C)[C@H]1O
InChIInChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20?,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1
InChIKeyXITHDKRNUSLORY-OSFLKWNASA-N
MW790.98 g/mol
LogP2.93
Rot. Bonds9

About [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 139589215) has the molecular formula C40H70O15 and a molecular weight of 790.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID139589215
Molecular FormulaC40H70O15
Molecular Weight790.98 g/mol
Exact Mass790.47
IUPAC Name[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](C(C)[C@@H](C)O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@](C)(O)C[C@@H]2C)[C@H]1O
InChIInChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20?,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1
InChIKeyXITHDKRNUSLORY-OSFLKWNASA-N
XLogP2.93
TPSA205.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.98
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate 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 [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 139589215) is [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](C(C)[C@@H](C)O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@](C)(O)C[C@@H]2C)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The InChIKey is XITHDKRNUSLORY-OSFLKWNASA-N. The full InChI is InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20?,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 790.98 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 139589215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).