4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one

C29H54O7 — CID 59976215

IUPAC4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one
SMILESCOC1C(C)C(=O)OC(C)C(C)C(C)CC(C)CC(C)(OC)C(OC2OC(C)C[C@H](C)C2OC)C1C
InChIInChI=1S/C29H54O7/c1-16-13-17(2)20(5)23(8)35-27(30)22(7)25(32-11)21(6)26(29(9,15-16)33-12)36-28-24(31-10)18(3)14-19(4)34-28/h16-26,28H,13-15H2,1-12H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,28?,29?/m0/s1
InChIKeyZJWGALJYKVXMIA-AYNDDPHNSA-N
MW514.74 g/mol
LogP5.48
Rot. Bonds5

About 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one

4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one (PubChem CID 59976215) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one.

Molecular Properties

Compound Name4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one
PubChem CID59976215
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one
SMILESCOC1C(C)C(=O)OC(C)C(C)C(C)CC(C)CC(C)(OC)C(OC2OC(C)C[C@H](C)C2OC)C1C
InChIInChI=1S/C29H54O7/c1-16-13-17(2)20(5)23(8)35-27(30)22(7)25(32-11)21(6)26(29(9,15-16)33-12)36-28-24(31-10)18(3)14-19(4)34-28/h16-26,28H,13-15H2,1-12H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,28?,29?/m0/s1
InChIKeyZJWGALJYKVXMIA-AYNDDPHNSA-N
XLogP5.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-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

3-alpha-Mycarosylerythronolide B
CID 441108
Antibiotic A-31438
CID 308371
3-O-(alpha-L-oleandrosyl)erythronolide B
CID 10218311
(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 122177898
3-O-Mycarosylerythronolide B
CID 156580401
(2S,3R,4R,6R)-6-{[(3R,4S,5R,6S,7S,9S,11R,12S,13S,14R)-12-(acetyloxy)-9-hydroxy-14-[(2R,3R)-3-hydroxybutan-2-yl]-6-{[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate (non-preferred name)
CID 52945232
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
Rhamnosyl 3hydroxydecanoyl3-hydroxydecanoate
CID 129692975
ethyl (2R)-4-[(2S,3R,4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-(methoxymethoxy)oxan-2-yl]-4,4-difluoro-2-methylbutanoate
CID 89674443
2-Methyl-3-oxo-5-(tetrahydropyran-2-yloxymethyl)tetradecan-5-olide
CID 57018391
(6R,7S,9R,11R,12R,13S)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R)-3-hydroxy-6-methyl-4-(111C)propan-2-yloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 450613
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one?
The IUPAC name of 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one (CID 59976215) is 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one.
What is the SMILES notation for 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one?
The canonical SMILES for 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one is COC1C(C)C(=O)OC(C)C(C)C(C)CC(C)CC(C)(OC)C(OC2OC(C)C[C@H](C)C2OC)C1C.
What is the InChIKey of 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one?
The InChIKey is ZJWGALJYKVXMIA-AYNDDPHNSA-N. The full InChI is InChI=1S/C29H54O7/c1-16-13-17(2)20(5)23(8)35-27(30)22(7)25(32-11)21(6)26(29(9,15-16)33-12)36-28-24(31-10)18(3)14-19(4)34-28/h16-26,28H,13-15H2,1-12H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,28?,29?/m0/s1.
What are the key properties of 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one?
4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one has a molecular weight of 514.74 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one is sourced from PubChem (CID 59976215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).