[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate

C47H42N4O14S — CID 10865898

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C3=C(c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)C(=O)N(COCc4ccccc4)C3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H42N4O14S/c1-27(52)61-25-38-41(62-28(2)53)42(63-29(3)54)43(64-30(4)55)47(65-38)49-22-35(33-18-11-12-20-37(33)49)39-40(46(57)50(45(39)56)26-60-24-31-14-7-5-8-15-31)36-23-51(44-34(36)19-13-21-48-44)66(58,59)32-16-9-6-10-17-32/h5-23,38,41-43,47H,24-26H2,1-4H3/t38-,41-,42+,43-,47-/m1/s1
InChIKeyXGBPAKKSXRVIAL-QUZODDHXSA-N
MW918.93 g/mol
LogP4.94
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 10865898) has the molecular formula C47H42N4O14S and a molecular weight of 918.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID10865898
Molecular FormulaC47H42N4O14S
Molecular Weight918.93 g/mol
Exact Mass918.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C3=C(c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)C(=O)N(COCc4ccccc4)C3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H42N4O14S/c1-27(52)61-25-38-41(62-28(2)53)42(63-29(3)54)43(64-30(4)55)47(65-38)49-22-35(33-18-11-12-20-37(33)49)39-40(46(57)50(45(39)56)26-60-24-31-14-7-5-8-15-31)36-23-51(44-34(36)19-13-21-48-44)66(58,59)32-16-9-6-10-17-32/h5-23,38,41-43,47H,24-26H2,1-4H3/t38-,41-,42+,43-,47-/m1/s1
InChIKeyXGBPAKKSXRVIAL-QUZODDHXSA-N
XLogP4.94
TPSA217.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.93
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2,5-dioxo-1-(phenylmethoxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 11147107
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate
CID 12047553
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 90298193
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 46930491
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
CID 135849814

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate (CID 10865898) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C3=C(c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)C(=O)N(COCc4ccccc4)C3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is XGBPAKKSXRVIAL-QUZODDHXSA-N. The full InChI is InChI=1S/C47H42N4O14S/c1-27(52)61-25-38-41(62-28(2)53)42(63-29(3)54)43(64-30(4)55)47(65-38)49-22-35(33-18-11-12-20-37(33)49)39-40(46(57)50(45(39)56)26-60-24-31-14-7-5-8-15-31)36-23-51(44-34(36)19-13-21-48-44)66(58,59)32-16-9-6-10-17-32/h5-23,38,41-43,47H,24-26H2,1-4H3/t38-,41-,42+,43-,47-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 918.93 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10865898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).