(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one

C44H84O11 — CID 139589886

IUPAC(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
SMILESC/C1=C/C(=O)O[C@H](CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)C(C)(C)C)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCC1
InChIInChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1
InChIKeySBOIIYFHQBOEPC-IFYMMUEESA-N
MW789.14 g/mol
LogP6.29
Rot. Bonds16

About (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one

(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one (PubChem CID 139589886) has the molecular formula C44H84O11 and a molecular weight of 789.14 g/mol. Its IUPAC name is (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one.

Molecular Properties

Compound Name(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
PubChem CID139589886
Molecular FormulaC44H84O11
Molecular Weight789.14 g/mol
Exact Mass788.60
IUPAC Name(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
SMILESC/C1=C/C(=O)O[C@H](CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)C(C)(C)C)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCC1
InChIInChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1
InChIKeySBOIIYFHQBOEPC-IFYMMUEESA-N
XLogP6.29
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500789.14
LogP ≤ 56.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pironetin
CID 6438891
Amantelide A
CID 122182608
Lasonolide D
CID 11353254
Vibsanin A
CID 154708213
Amantelide B
CID 122182609
Bastimolide A
CID 145952701
Caylobolide B
CID 46938851
Cryptocaryol B
CID 54582082
Bahamaolide A
CID 59052874
Vibsanin Q
CID 11154724
(2R,4R,6S,8S,10S)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]pentacosan-10-yl acetate
CID 71764877
Vibsanin P
CID 643712

Frequently Asked Questions

What is the IUPAC name of (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one?
The IUPAC name of (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one (CID 139589886) is (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one.
What is the SMILES notation for (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one?
The canonical SMILES for (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one is C/C1=C/C(=O)O[C@H](CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)C(C)(C)C)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCC1.
What is the InChIKey of (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one?
The InChIKey is SBOIIYFHQBOEPC-IFYMMUEESA-N. The full InChI is InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one?
(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one has a molecular weight of 789.14 g/mol, XLogP of 6.29, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one is sourced from PubChem (CID 139589886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).