methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate

C51H98O12Si2 — CID 134932846

IUPACmethyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
SMILESCC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C51H98O12Si2/c1-19-50(47-35(9)31-42(59-47)44-34(8)30-36(10)51(58-18,61-44)33-55-15)29-27-43(60-50)49(14,63-65(23-5,24-6)25-7)28-26-40(52)32-41(53)37(11)46(62-64(20-2,21-3)22-4)38(12)45(56-16)39(13)48(54)57-17/h34-39,41-47,53H,19-33H2,1-18H3/t34-,35-,36+,37+,38-,39-,41-,42+,43+,44?,45+,46-,47+,49-,50-,51-/m0/s1
InChIKeyUMTJQXZAQQSMRX-SXBXKGERSA-N
MW959.50 g/mol
LogP10.53
Rot. Bonds29

About methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate

methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate (PubChem CID 134932846) has the molecular formula C51H98O12Si2 and a molecular weight of 959.50 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
PubChem CID134932846
Molecular FormulaC51H98O12Si2
Molecular Weight959.50 g/mol
Exact Mass958.66
IUPAC Namemethyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
SMILESCC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C51H98O12Si2/c1-19-50(47-35(9)31-42(59-47)44-34(8)30-36(10)51(58-18,61-44)33-55-15)29-27-43(60-50)49(14,63-65(23-5,24-6)25-7)28-26-40(52)32-41(53)37(11)46(62-64(20-2,21-3)22-4)38(12)45(56-16)39(13)48(54)57-17/h34-39,41-47,53H,19-33H2,1-18H3/t34-,35-,36+,37+,38-,39-,41-,42+,43+,44?,45+,46-,47+,49-,50-,51-/m0/s1
InChIKeyUMTJQXZAQQSMRX-SXBXKGERSA-N
XLogP10.53
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.50
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
CID 122746
2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
CID 163394
Ferensimycin B
CID 163395
Antibiotic X 14873A
CID 174677
Lysocellin
CID 10258453
Inostamycin
CID 3248752
(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxypropyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyloxan-2-yl)ethaneperoxoic acid
CID 3036964
2H-Pyran-2-acetic acid, alpha,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (alphaR,2R,3S,4R,5S,6R)-
CID 124081057
Antibiotic X-14889C
CID 3037928
Antibiotic X 14889C
CID 13491357
2-[(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
CID 44567051
ferensimycin b, sodium salt
CID 23676852

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate?
The IUPAC name of methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate (CID 134932846) is methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate?
The canonical SMILES for methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate is CC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O[Si](CC)(CC)CC)O1.
What is the InChIKey of methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate?
The InChIKey is UMTJQXZAQQSMRX-SXBXKGERSA-N. The full InChI is InChI=1S/C51H98O12Si2/c1-19-50(47-35(9)31-42(59-47)44-34(8)30-36(10)51(58-18,61-44)33-55-15)29-27-43(60-50)49(14,63-65(23-5,24-6)25-7)28-26-40(52)32-41(53)37(11)46(62-64(20-2,21-3)22-4)38(12)45(56-16)39(13)48(54)57-17/h34-39,41-47,53H,19-33H2,1-18H3/t34-,35-,36+,37+,38-,39-,41-,42+,43+,44?,45+,46-,47+,49-,50-,51-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate?
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate has a molecular weight of 959.50 g/mol, XLogP of 10.53, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate is sourced from PubChem (CID 134932846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).