(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate

C83H83N3O20S3 — CID 123637383

IUPAC(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.OC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H29NO8S.C30H31NO7S.C23H23NO5S/c1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-25-27(35-17(2)32)28(36-18(3)33)29(37-19(4)34)30(38-25)31-16-21(23-11-7-8-12-24(23)31)15-22-14-20-10-6-9-13-26(20)39-22;25-12-18-20(26)21(27)22(28)23(29-18)24-11-14(16-6-2-3-7-17(16)24)10-15-9-13-5-1-4-8-19(13)30-15/h6-15,23,27-30H,5H2,1-4H3;6-14,16,25,27-30H,5,15H2,1-4H3;1-9,11,18,20-23,25-28H,10,12H2/t23-,27-,28+,29-,30-;25-,27-,28+,29-,30-;18-,20-,21+,22-,23-/m111/s1
InChIKeyKTQGPMNKMUSRNF-VSEWYSGZSA-N
MW1538.78 g/mol
LogP13.16
Rot. Bonds18

About (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate

(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate (PubChem CID 123637383) has the molecular formula C83H83N3O20S3 and a molecular weight of 1538.78 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate
PubChem CID123637383
Molecular FormulaC83H83N3O20S3
Molecular Weight1538.78 g/mol
Exact Mass1537.47
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.OC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H29NO8S.C30H31NO7S.C23H23NO5S/c1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-25-27(35-17(2)32)28(36-18(3)33)29(37-19(4)34)30(38-25)31-16-21(23-11-7-8-12-24(23)31)15-22-14-20-10-6-9-13-26(20)39-22;25-12-18-20(26)21(27)22(28)23(29-18)24-11-14(16-6-2-3-7-17(16)24)10-15-9-13-5-1-4-8-19(13)30-15/h6-15,23,27-30H,5H2,1-4H3;6-14,16,25,27-30H,5,15H2,1-4H3;1-9,11,18,20-23,25-28H,10,12H2/t23-,27-,28+,29-,30-;25-,27-,28+,29-,30-;18-,20-,21+,22-,23-/m111/s1
InChIKeyKTQGPMNKMUSRNF-VSEWYSGZSA-N
XLogP13.16
TPSA298.27 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.78
LogP ≤ 513.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate (CID 123637383) is (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.OC[C@H]1O[C@@H](n2cc(Cc3cc4ccccc4s3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate?
The InChIKey is KTQGPMNKMUSRNF-VSEWYSGZSA-N. The full InChI is InChI=1S/C30H29NO8S.C30H31NO7S.C23H23NO5S/c1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-25-27(35-17(2)32)28(36-18(3)33)29(37-19(4)34)30(38-25)31-16-21(23-11-7-8-12-24(23)31)15-22-14-20-10-6-9-13-26(20)39-22;25-12-18-20(26)21(27)22(28)23(29-18)24-11-14(16-6-2-3-7-17(16)24)10-15-9-13-5-1-4-8-19(13)30-15/h6-15,23,27-30H,5H2,1-4H3;6-14,16,25,27-30H,5,15H2,1-4H3;1-9,11,18,20-23,25-28H,10,12H2/t23-,27-,28+,29-,30-;25-,27-,28+,29-,30-;18-,20-,21+,22-,23-/m111/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate?
(2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate has a molecular weight of 1538.78 g/mol, XLogP of 13.16, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)indol-1-yl]-2-ethyloxan-3-yl] acetate is sourced from PubChem (CID 123637383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).