benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

C43H72Cl3NO10 — CID 91279555

IUPACbenzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CCO[C@H]1[C@H](O)[C@@H](COC(=O)OCc2ccccc2)O[C@H](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C43H72Cl3NO10/c1-3-5-7-9-11-13-15-17-19-24-29-52-35(27-23-18-16-14-12-10-8-6-4-2)28-30-53-39-37(47-41(50)56-33-43(44,45)46)40(49)57-36(38(39)48)32-55-42(51)54-31-34-25-21-20-22-26-34/h20-22,25-26,35-40,48-49H,3-19,23-24,27-33H2,1-2H3,(H,47,50)/t35-,36-,37-,38-,39-,40+/m1/s1
InChIKeySDNGYGKANTYSLO-QJICSDKSSA-N
MW869.40 g/mol
LogP10.89
Rot. Bonds32

About benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate (PubChem CID 91279555) has the molecular formula C43H72Cl3NO10 and a molecular weight of 869.40 g/mol. Its IUPAC name is benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
PubChem CID91279555
Molecular FormulaC43H72Cl3NO10
Molecular Weight869.40 g/mol
Exact Mass867.42
IUPAC Namebenzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CCO[C@H]1[C@H](O)[C@@H](COC(=O)OCc2ccccc2)O[C@H](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C43H72Cl3NO10/c1-3-5-7-9-11-13-15-17-19-24-29-52-35(27-23-18-16-14-12-10-8-6-4-2)28-30-53-39-37(47-41(50)56-33-43(44,45)46)40(49)57-36(38(39)48)32-55-42(51)54-31-34-25-21-20-22-26-34/h20-22,25-26,35-40,48-49H,3-19,23-24,27-33H2,1-2H3,(H,47,50)/t35-,36-,37-,38-,39-,40+/m1/s1
InChIKeySDNGYGKANTYSLO-QJICSDKSSA-N
XLogP10.89
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.40
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate 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

benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 90869663
[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11468359
benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate
CID 139895742
benzyl [(2R,3S,4R,5R)-3-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 163300004
[(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
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139983493
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate
CID 11239786
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 91340873
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
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The IUPAC name of benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate (CID 91279555) is benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is CCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CCO[C@H]1[C@H](O)[C@@H](COC(=O)OCc2ccccc2)O[C@H](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
The InChIKey is SDNGYGKANTYSLO-QJICSDKSSA-N. The full InChI is InChI=1S/C43H72Cl3NO10/c1-3-5-7-9-11-13-15-17-19-24-29-52-35(27-23-18-16-14-12-10-8-6-4-2)28-30-53-39-37(47-41(50)56-33-43(44,45)46)40(49)57-36(38(39)48)32-55-42(51)54-31-34-25-21-20-22-26-34/h20-22,25-26,35-40,48-49H,3-19,23-24,27-33H2,1-2H3,(H,47,50)/t35-,36-,37-,38-,39-,40+/m1/s1.
What are the key properties of benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?
benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate has a molecular weight of 869.40 g/mol, XLogP of 10.89, 32 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is sourced from PubChem (CID 91279555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).