[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate

C43H72O13 — CID 10581167

IUPAC[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)C[C@@H](OC(C)=O)CC/C(C)=C/CCC[C@@H](O)C[C@H](O)[C@@H]1C)OC(C)=O
InChIInChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-41-29(5)40(49)23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15+,27-22+/t28-,29+,30+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1
InChIKeyYSRKJBBLDLGINZ-YRKRXSSCSA-N
MW797.04 g/mol
LogP6.61
Rot. Bonds9

About [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate

[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate (PubChem CID 10581167) has the molecular formula C43H72O13 and a molecular weight of 797.04 g/mol. Its IUPAC name is [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate
PubChem CID10581167
Molecular FormulaC43H72O13
Molecular Weight797.04 g/mol
Exact Mass796.50
IUPAC Name[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)C[C@@H](OC(C)=O)CC/C(C)=C/CCC[C@@H](O)C[C@H](O)[C@@H]1C)OC(C)=O
InChIInChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-41-29(5)40(49)23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15+,27-22+/t28-,29+,30+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1
InChIKeyYSRKJBBLDLGINZ-YRKRXSSCSA-N
XLogP6.61
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate?
The IUPAC name of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate (CID 10581167) is [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate?
The canonical SMILES for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate is CCC[C@H](C/C(C)=C/[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)C[C@@H](OC(C)=O)CC/C(C)=C/CCC[C@@H](O)C[C@H](O)[C@@H]1C)OC(C)=O.
What is the InChIKey of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate?
The InChIKey is YSRKJBBLDLGINZ-YRKRXSSCSA-N. The full InChI is InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-41-29(5)40(49)23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15+,27-22+/t28-,29+,30+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1.
What are the key properties of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate?
[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate has a molecular weight of 797.04 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate is sourced from PubChem (CID 10581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).