ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate

C58H105Cl6N2O19P — CID 160708397

IUPACethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate
SMILESC.C.C/C=C\O[C@H]1O[C@H](COC)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.C=C.C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O/C=C\C)O[C@@H]1COC
InChIInChI=1S/C30H51Cl3NO11P.C24H42Cl3NO8.C2H4.2CH4/c1-7-11-12-13-14-15-23(38-6)16-20-39-27-25(34-29(35)41-22-30(31,32)33)28(40-17-8-2)44-24(21-37-5)26(27)45-46(36,42-18-9-3)43-19-10-4;1-5-7-8-9-10-11-17(32-4)12-14-33-21-19(28-23(30)35-16-24(25,26)27)22(34-13-6-2)36-18(15-31-3)20(21)29;1-2;;/h8-10,17,23-28H,3-4,7,11-16,18-22H2,1-2,5-6H3,(H,34,35);6,13,17-22,29H,5,7-12,14-16H2,1-4H3,(H,28,30);1-2H2;2*1H4/b17-8-;13-6-;;;/t23-,24-,25-,26-,27-,28+;17-,18-,19-,20-,21-,22+;;;/m11.../s1
InChIKeyRRNKCQVSIDLVBE-IFDMVLKTSA-N
MW1378.16 g/mol
LogP14.38
Rot. Bonds42

About ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate

ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate (PubChem CID 160708397) has the molecular formula C58H105Cl6N2O19P and a molecular weight of 1378.16 g/mol. Its IUPAC name is ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate.

Molecular Properties

Compound Nameethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate
PubChem CID160708397
Molecular FormulaC58H105Cl6N2O19P
Molecular Weight1378.16 g/mol
Exact Mass1374.52
IUPAC Nameethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate
SMILESC.C.C/C=C\O[C@H]1O[C@H](COC)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.C=C.C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O/C=C\C)O[C@@H]1COC
InChIInChI=1S/C30H51Cl3NO11P.C24H42Cl3NO8.C2H4.2CH4/c1-7-11-12-13-14-15-23(38-6)16-20-39-27-25(34-29(35)41-22-30(31,32)33)28(40-17-8-2)44-24(21-37-5)26(27)45-46(36,42-18-9-3)43-19-10-4;1-5-7-8-9-10-11-17(32-4)12-14-33-21-19(28-23(30)35-16-24(25,26)27)22(34-13-6-2)36-18(15-31-3)20(21)29;1-2;;/h8-10,17,23-28H,3-4,7,11-16,18-22H2,1-2,5-6H3,(H,34,35);6,13,17-22,29H,5,7-12,14-16H2,1-4H3,(H,28,30);1-2H2;2*1H4/b17-8-;13-6-;;;/t23-,24-,25-,26-,27-,28+;17-,18-,19-,20-,21-,22+;;;/m11.../s1
InChIKeyRRNKCQVSIDLVBE-IFDMVLKTSA-N
XLogP14.38
TPSA233.95 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.16
LogP ≤ 514.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 139901853
[4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(E)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 10350512
[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 58675448
N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide
CID 71080226
[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91216169
[6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 10101803
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 87632888
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate
CID 91493764
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 23556671
[(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 87632726
[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 23556668
[(3S,4R,5R)-2-[[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl]oxymethyl]-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 90839670

Frequently Asked Questions

What is the IUPAC name of ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate?
The IUPAC name of ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate (CID 160708397) is ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate.
What is the SMILES notation for ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate?
The canonical SMILES for ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate is C.C.C/C=C\O[C@H]1O[C@H](COC)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.C=C.C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O/C=C\C)O[C@@H]1COC.
What is the InChIKey of ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate?
The InChIKey is RRNKCQVSIDLVBE-IFDMVLKTSA-N. The full InChI is InChI=1S/C30H51Cl3NO11P.C24H42Cl3NO8.C2H4.2CH4/c1-7-11-12-13-14-15-23(38-6)16-20-39-27-25(34-29(35)41-22-30(31,32)33)28(40-17-8-2)44-24(21-37-5)26(27)45-46(36,42-18-9-3)43-19-10-4;1-5-7-8-9-10-11-17(32-4)12-14-33-21-19(28-23(30)35-16-24(25,26)27)22(34-13-6-2)36-18(15-31-3)20(21)29;1-2;;/h8-10,17,23-28H,3-4,7,11-16,18-22H2,1-2,5-6H3,(H,34,35);6,13,17-22,29H,5,7-12,14-16H2,1-4H3,(H,28,30);1-2H2;2*1H4/b17-8-;13-6-;;;/t23-,24-,25-,26-,27-,28+;17-,18-,19-,20-,21-,22+;;;/m11.../s1.
What are the key properties of ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate?
ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate has a molecular weight of 1378.16 g/mol, XLogP of 14.38, 42 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methane;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]carbamate is sourced from PubChem (CID 160708397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).