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

C42H72O14 — CID 162821112

IUPAC[(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCC[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(OC)C2O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C42H72O14/c1-16-20(2)35-25(7)37(52-29(11)43)24(6)33(45)21(3)17-22(4)36(56-41-34(46)31(48-14)18-23(5)50-41)26(8)38(27(9)40(47)55-35)54-32-19-42(13,49-15)39(28(10)51-32)53-30(12)44/h20-28,31-32,34-39,41,46H,16-19H2,1-15H3/t20-,21+,22-,23?,24-,25-,26+,27+,28?,31?,32?,34?,35+,36-,37+,38-,39?,41?,42?/m0/s1
InChIKeyQKNWXXMTBYYOSH-SEPKXXSJSA-N
MW801.02 g/mol
LogP5.42
Rot. Bonds10

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

[(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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 162821112) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID162821112
Molecular FormulaC42H72O14
Molecular Weight801.02 g/mol
Exact Mass800.49
IUPAC Name[(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCC[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(OC)C2O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C42H72O14/c1-16-20(2)35-25(7)37(52-29(11)43)24(6)33(45)21(3)17-22(4)36(56-41-34(46)31(48-14)18-23(5)50-41)26(8)38(27(9)40(47)55-35)54-32-19-42(13,49-15)39(28(10)51-32)53-30(12)44/h20-28,31-32,34-39,41,46H,16-19H2,1-15H3/t20-,21+,22-,23?,24-,25-,26+,27+,28?,31?,32?,34?,35+,36-,37+,38-,39?,41?,42?/m0/s1
InChIKeyQKNWXXMTBYYOSH-SEPKXXSJSA-N
XLogP5.42
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.02
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 162821112) is [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is CC[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(OC)C2O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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 QKNWXXMTBYYOSH-SEPKXXSJSA-N. The full InChI is InChI=1S/C42H72O14/c1-16-20(2)35-25(7)37(52-29(11)43)24(6)33(45)21(3)17-22(4)36(56-41-34(46)31(48-14)18-23(5)50-41)26(8)38(27(9)40(47)55-35)54-32-19-42(13,49-15)39(28(10)51-32)53-30(12)44/h20-28,31-32,34-39,41,46H,16-19H2,1-15H3/t20-,21+,22-,23?,24-,25-,26+,27+,28?,31?,32?,34?,35+,36-,37+,38-,39?,41?,42?/m0/s1.
What are the key properties of [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
[(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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 801.02 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(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 162821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).