[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate

C41H47NO20 — CID 163106426

IUPAC[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cnccc1[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccco1)[C@]4(C)O
InChIInChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(59-23(6)47)40(17-54-19(2)43)33(60-35(49)26-11-10-14-53-26)29(57-21(4)45)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-22(5)46/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27+,28-,29+,30-,31-,32+,33+,37+,38-,39-,40+,41-/m0/s1
InChIKeyWLAFFGCMQBVKFL-BPAYHVMZSA-N
MW873.81 g/mol
LogP1.04
Rot. Bonds8

About [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate

[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate (PubChem CID 163106426) has the molecular formula C41H47NO20 and a molecular weight of 873.81 g/mol. Its IUPAC name is [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate
PubChem CID163106426
Molecular FormulaC41H47NO20
Molecular Weight873.81 g/mol
Exact Mass873.27
IUPAC Name[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cnccc1[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccco1)[C@]4(C)O
InChIInChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(59-23(6)47)40(17-54-19(2)43)33(60-35(49)26-11-10-14-53-26)29(57-21(4)45)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-22(5)46/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27+,28-,29+,30-,31-,32+,33+,37+,38-,39-,40+,41-/m0/s1
InChIKeyWLAFFGCMQBVKFL-BPAYHVMZSA-N
XLogP1.04
TPSA286.12 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.81
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate?
The IUPAC name of [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate (CID 163106426) is [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cnccc1[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccco1)[C@]4(C)O.
What is the InChIKey of [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate?
The InChIKey is WLAFFGCMQBVKFL-BPAYHVMZSA-N. The full InChI is InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(59-23(6)47)40(17-54-19(2)43)33(60-35(49)26-11-10-14-53-26)29(57-21(4)45)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-22(5)46/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27+,28-,29+,30-,31-,32+,33+,37+,38-,39-,40+,41-/m0/s1.
What are the key properties of [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate?
[(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate has a molecular weight of 873.81 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,13S,14S,17S,18S,19S,20R,21S,22S,23R,24S,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] furan-2-carboxylate is sourced from PubChem (CID 163106426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).