[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate

C40H43N2O12P — CID 165111726

IUPAC[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate
SMILESCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(=O)(OCc4ccccc4)OCc4ccccc4)[C@H]3OC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C40H43N2O12P/c1-27(44)41-20-19-31-22-42-34-18-17-32(21-33(31)34)51-39-38(53-40(46)48-24-28-11-5-2-6-12-28)37(36(45)35(23-43)52-39)54-55(47,49-25-29-13-7-3-8-14-29)50-26-30-15-9-4-10-16-30/h2-18,21-22,35-39,42-43,45H,19-20,23-26H2,1H3,(H,41,44)/t35-,36-,37+,38-,39-/m1/s1
InChIKeyDRQAPSBBRTWXPR-GFRPZHATSA-N
MW774.76 g/mol
LogP5.95
Rot. Bonds17

About [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate

[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate (PubChem CID 165111726) has the molecular formula C40H43N2O12P and a molecular weight of 774.76 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate
PubChem CID165111726
Molecular FormulaC40H43N2O12P
Molecular Weight774.76 g/mol
Exact Mass774.26
IUPAC Name[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate
SMILESCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(=O)(OCc4ccccc4)OCc4ccccc4)[C@H]3OC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C40H43N2O12P/c1-27(44)41-20-19-31-22-42-34-18-17-32(21-33(31)34)51-39-38(53-40(46)48-24-28-11-5-2-6-12-28)37(36(45)35(23-43)52-39)54-55(47,49-25-29-13-7-3-8-14-29)50-26-30-15-9-4-10-16-30/h2-18,21-22,35-39,42-43,45H,19-20,23-26H2,1H3,(H,41,44)/t35-,36-,37+,38-,39-/m1/s1
InChIKeyDRQAPSBBRTWXPR-GFRPZHATSA-N
XLogP5.95
TPSA184.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.76
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate with MolForge

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Related Compounds

N-[2-[5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]ethyl]acetamide
CID 165111734
15-hydroxy-N-[2-[5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68799117
16-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]heptadecanamide
CID 10417719
dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate
CID 170173353
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888
(Z)-15-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadec-9-enamide
CID 68795794
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate
CID 170173547
2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222271
(14R)-14-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 162918284
14-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68801061
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate (CID 165111726) is [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate is CC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(=O)(OCc4ccccc4)OCc4ccccc4)[C@H]3OC(=O)OCc3ccccc3)cc12.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate?
The InChIKey is DRQAPSBBRTWXPR-GFRPZHATSA-N. The full InChI is InChI=1S/C40H43N2O12P/c1-27(44)41-20-19-31-22-42-34-18-17-32(21-33(31)34)51-39-38(53-40(46)48-24-28-11-5-2-6-12-28)37(36(45)35(23-43)52-39)54-55(47,49-25-29-13-7-3-8-14-29)50-26-30-15-9-4-10-16-30/h2-18,21-22,35-39,42-43,45H,19-20,23-26H2,1H3,(H,41,44)/t35-,36-,37+,38-,39-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate?
[(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate has a molecular weight of 774.76 g/mol, XLogP of 5.95, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-4-bis(phenylmethoxy)phosphoryloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzyl carbonate is sourced from PubChem (CID 165111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).