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

C39H68O11 — CID 10532861

IUPAC[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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](O)C[C@@H](OC(C)=O)C[C@@H](O)CC/C(C)=C/CCC[C@@H](O)C[C@H](O)[C@@H]1C)OC(C)=O
InChIInChI=1S/C39H68O11/c1-9-12-34(48-29(7)40)19-25(3)20-37-27(5)36(45)23-31(42)14-11-10-13-24(2)15-17-32(43)21-35(49-30(8)41)22-33(44)18-16-26(4)38(46)28(6)39(47)50-37/h13,20,26-28,31-38,42-46H,9-12,14-19,21-23H2,1-8H3/b24-13+,25-20+/t26-,27+,28+,31-,32+,33+,34-,35+,36+,37-,38+/m1/s1
InChIKeyVJFQDPJVPBUKKD-QFWAPRMHSA-N
MW712.96 g/mol
LogP5.47
Rot. Bonds7

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

[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate (PubChem CID 10532861) has the molecular formula C39H68O11 and a molecular weight of 712.96 g/mol. Its IUPAC name is [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate
PubChem CID10532861
Molecular FormulaC39H68O11
Molecular Weight712.96 g/mol
Exact Mass712.48
IUPAC Name[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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](O)C[C@@H](OC(C)=O)C[C@@H](O)CC/C(C)=C/CCC[C@@H](O)C[C@H](O)[C@@H]1C)OC(C)=O
InChIInChI=1S/C39H68O11/c1-9-12-34(48-29(7)40)19-25(3)20-37-27(5)36(45)23-31(42)14-11-10-13-24(2)15-17-32(43)21-35(49-30(8)41)22-33(44)18-16-26(4)38(46)28(6)39(47)50-37/h13,20,26-28,31-38,42-46H,9-12,14-19,21-23H2,1-8H3/b24-13+,25-20+/t26-,27+,28+,31-,32+,33+,34-,35+,36+,37-,38+/m1/s1
InChIKeyVJFQDPJVPBUKKD-QFWAPRMHSA-N
XLogP5.47
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate?
The IUPAC name of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate (CID 10532861) is [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate?
The canonical SMILES for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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](O)C[C@@H](OC(C)=O)C[C@@H](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)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate?
The InChIKey is VJFQDPJVPBUKKD-QFWAPRMHSA-N. The full InChI is InChI=1S/C39H68O11/c1-9-12-34(48-29(7)40)19-25(3)20-37-27(5)36(45)23-31(42)14-11-10-13-24(2)15-17-32(43)21-35(49-30(8)41)22-33(44)18-16-26(4)38(46)28(6)39(47)50-37/h13,20,26-28,31-38,42-46H,9-12,14-19,21-23H2,1-8H3/b24-13+,25-20+/t26-,27+,28+,31-,32+,33+,34-,35+,36+,37-,38+/m1/s1.
What are the key properties of [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate?
[(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate has a molecular weight of 712.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,8S,10R,12S,15E,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate is sourced from PubChem (CID 10532861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).