[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate

C41H70O12 — CID 10033041

IUPAC[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC/C=C(\C)CC[C@H](O)C[C@H](OC(C)=O)C[C@@H](OC(C)=O)CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O
InChIInChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14+,26-21+/t27-,28-,29+,33-,34+,35-,36+,37+,38-,39+,40+/m1/s1
InChIKeySIVAYPPYFNNQTC-RSFPCIEISA-N
MW755.00 g/mol
LogP6.04
Rot. Bonds10

About [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate

[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate (PubChem CID 10033041) has the molecular formula C41H70O12 and a molecular weight of 755.00 g/mol. Its IUPAC name is [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate
PubChem CID10033041
Molecular FormulaC41H70O12
Molecular Weight755.00 g/mol
Exact Mass754.49
IUPAC Name[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC/C=C(\C)CC[C@H](O)C[C@H](OC(C)=O)C[C@@H](OC(C)=O)CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O
InChIInChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14+,26-21+/t27-,28-,29+,33-,34+,35-,36+,37+,38-,39+,40+/m1/s1
InChIKeySIVAYPPYFNNQTC-RSFPCIEISA-N
XLogP6.04
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.00
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate?
The IUPAC name of [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate (CID 10033041) is [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate?
The canonical SMILES for [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate is CCC[C@H](C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC/C=C(\C)CC[C@H](O)C[C@H](OC(C)=O)C[C@@H](OC(C)=O)CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O.
What is the InChIKey of [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate?
The InChIKey is SIVAYPPYFNNQTC-RSFPCIEISA-N. The full InChI is InChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14+,26-21+/t27-,28-,29+,33-,34+,35-,36+,37+,38-,39+,40+/m1/s1.
What are the key properties of [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate?
[(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate has a molecular weight of 755.00 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,8S,10S,12S,15E,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate is sourced from PubChem (CID 10033041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).