[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C24H37NO8 — CID 155783657

IUPAC[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(N)=O)OC(=O)C[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C24H37NO8/c1-15(14-31-23(25)29)7-6-8-16(2)22-17(3)9-10-20(32-18(4)26)24(5,30)12-11-19(27)13-21(28)33-22/h6-10,15,17,19-20,22,27,30H,11-14H2,1-5H3,(H2,25,29)/b7-6+,10-9-,16-8+/t15-,17+,19+,20+,22-,24+/m1/s1
InChIKeyVGZJUZOSIDNSLD-KOLIGYCJSA-N
MW467.56 g/mol
LogP2.55
Rot. Bonds6

About [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 155783657) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID155783657
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(N)=O)OC(=O)C[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C24H37NO8/c1-15(14-31-23(25)29)7-6-8-16(2)22-17(3)9-10-20(32-18(4)26)24(5,30)12-11-19(27)13-21(28)33-22/h6-10,15,17,19-20,22,27,30H,11-14H2,1-5H3,(H2,25,29)/b7-6+,10-9-,16-8+/t15-,17+,19+,20+,22-,24+/m1/s1
InChIKeyVGZJUZOSIDNSLD-KOLIGYCJSA-N
XLogP2.55
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173313
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188442
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-7-[2-methoxyethyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188618
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783720
[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate
CID 177306001
[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 172689719
[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22186059
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 158970378
[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 21024102
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162857841
[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 159338698
[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185915

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 155783657) is [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(N)=O)OC(=O)C[C@@H](O)CC[C@]1(C)O.
What is the InChIKey of [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is VGZJUZOSIDNSLD-KOLIGYCJSA-N. The full InChI is InChI=1S/C24H37NO8/c1-15(14-31-23(25)29)7-6-8-16(2)22-17(3)9-10-20(32-18(4)26)24(5,30)12-11-19(27)13-21(28)33-22/h6-10,15,17,19-20,22,27,30H,11-14H2,1-5H3,(H2,25,29)/b7-6+,10-9-,16-8+/t15-,17+,19+,20+,22-,24+/m1/s1.
What are the key properties of [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 467.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 155783657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).