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

C27H37NO5 — CID 155783673

IUPAC[(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-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)c2ccccn2)OC(=O)C[C@@H](O)CC[C@H]1C
InChIInChI=1S/C27H37NO5/c1-18(24-11-6-7-16-28-24)9-8-10-20(3)27-21(4)13-15-25(32-22(5)29)19(2)12-14-23(30)17-26(31)33-27/h6-11,13,15-16,18-19,21,23,25,27,30H,12,14,17H2,1-5H3/b9-8+,15-13-,20-10+/t18-,19+,21-,23-,25-,27+/m0/s1
InChIKeyPRVNODHATAQWMP-YMEJFUDYSA-N
MW455.60 g/mol
LogP4.90
Rot. Bonds5

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

[(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 155783673) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID155783673
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name[(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-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)c2ccccn2)OC(=O)C[C@@H](O)CC[C@H]1C
InChIInChI=1S/C27H37NO5/c1-18(24-11-6-7-16-28-24)9-8-10-20(3)27-21(4)13-15-25(32-22(5)29)19(2)12-14-23(30)17-26(31)33-27/h6-11,13,15-16,18-19,21,23,25,27,30H,12,14,17H2,1-5H3/b9-8+,15-13-,20-10+/t18-,19+,21-,23-,25-,27+/m0/s1
InChIKeyPRVNODHATAQWMP-YMEJFUDYSA-N
XLogP4.90
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate
CID 146188370
[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 146188396
(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 146188423
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
CID 146188551
[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
CID 146173319
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 146188380
[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 155783617
[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155783636
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate
CID 140749776
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155783662
(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 159648932
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 158877639

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 155783673) is [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-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)c2ccccn2)OC(=O)C[C@@H](O)CC[C@H]1C.
What is the InChIKey of [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is PRVNODHATAQWMP-YMEJFUDYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-18(24-11-6-7-16-28-24)9-8-10-20(3)27-21(4)13-15-25(32-22(5)29)19(2)12-14-23(30)17-26(31)33-27/h6-11,13,15-16,18-19,21,23,25,27,30H,12,14,17H2,1-5H3/b9-8+,15-13-,20-10+/t18-,19+,21-,23-,25-,27+/m0/s1.
What are the key properties of [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 455.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R,7R,10S)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 155783673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).