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

C43H74O15 — CID 134865993

IUPAC[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCOC1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@@H](C)C(=O)OC(C(C)C(C)C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)C1O
InChIInChI=1S/C43H74O15/c1-20(2)23(5)35-25(7)36(54-29(11)44)26(8)38(47)42(13,49)18-21(3)34(58-41-33(46)31(50-15)17-22(4)52-41)24(6)37(27(9)40(48)57-35)56-32-19-43(14,51-16)39(28(10)53-32)55-30(12)45/h20-28,31-37,39,41,46,49H,17-19H2,1-16H3/t21-,22?,23?,24+,25-,26+,27+,28?,31?,32?,33?,34-,35?,36-,37-,39?,41?,42-,43?/m0/s1
InChIKeyNGWGMWHPLOWBOK-DTPTVFCOSA-N
MW831.05 g/mol
LogP4.78
Rot. Bonds10

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

[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 134865993) has the molecular formula C43H74O15 and a molecular weight of 831.05 g/mol. Its IUPAC name is [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID134865993
Molecular FormulaC43H74O15
Molecular Weight831.05 g/mol
Exact Mass830.50
IUPAC Name[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCOC1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@@H](C)C(=O)OC(C(C)C(C)C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)C1O
InChIInChI=1S/C43H74O15/c1-20(2)23(5)35-25(7)36(54-29(11)44)26(8)38(47)42(13,49)18-21(3)34(58-41-33(46)31(50-15)17-22(4)52-41)24(6)37(27(9)40(48)57-35)56-32-19-43(14,51-16)39(28(10)53-32)55-30(12)45/h20-28,31-37,39,41,46,49H,17-19H2,1-16H3/t21-,22?,23?,24+,25-,26+,27+,28?,31?,32?,33?,34-,35?,36-,37-,39?,41?,42-,43?/m0/s1
InChIKeyNGWGMWHPLOWBOK-DTPTVFCOSA-N
XLogP4.78
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.05
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The IUPAC name of [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 134865993) is [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The canonical SMILES for [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate is COC1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@@H](C)C(=O)OC(C(C)C(C)C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)C1O.
What is the InChIKey of [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The InChIKey is NGWGMWHPLOWBOK-DTPTVFCOSA-N. The full InChI is InChI=1S/C43H74O15/c1-20(2)23(5)35-25(7)36(54-29(11)44)26(8)38(47)42(13,49)18-21(3)34(58-41-33(46)31(50-15)17-22(4)52-41)24(6)37(27(9)40(48)57-35)56-32-19-43(14,51-16)39(28(10)53-32)55-30(12)45/h20-28,31-37,39,41,46,49H,17-19H2,1-16H3/t21-,22?,23?,24+,25-,26+,27+,28?,31?,32?,33?,34-,35?,36-,37-,39?,41?,42-,43?/m0/s1.
What are the key properties of [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
[(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 831.05 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-(3-methylbutan-2-yl)-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 134865993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).