[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

C36H45NO17 — CID 101204020

IUPAC[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(OC(C)=O)C3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)23-27(50-19(5)40)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23?,25-,26?,27+,28-,29-,30+,33+,34-,35-,36-/m0/s1
InChIKeyVWRGSMDCPWKKRO-ACEPWUTFSA-N
MW763.75 g/mol
LogP0.46
Rot. Bonds6

About [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate (PubChem CID 101204020) has the molecular formula C36H45NO17 and a molecular weight of 763.75 g/mol. Its IUPAC name is [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
PubChem CID101204020
Molecular FormulaC36H45NO17
Molecular Weight763.75 g/mol
Exact Mass763.27
IUPAC Name[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(OC(C)=O)C3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)23-27(50-19(5)40)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23?,25-,26?,27+,28-,29-,30+,33+,34-,35-,36-/m0/s1
InChIKeyVWRGSMDCPWKKRO-ACEPWUTFSA-N
XLogP0.46
TPSA246.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.75
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate?
The IUPAC name of [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate (CID 101204020) is [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate.
What is the SMILES notation for [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate?
The canonical SMILES for [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is CC(=O)OC[C@]12[C@H](OC(C)=O)C(OC(C)=O)C3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate?
The InChIKey is VWRGSMDCPWKKRO-ACEPWUTFSA-N. The full InChI is InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)23-27(50-19(5)40)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23?,25-,26?,27+,28-,29-,30+,33+,34-,35-,36-/m0/s1.
What are the key properties of [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate?
[(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate has a molecular weight of 763.75 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,17S,18R,19R,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is sourced from PubChem (CID 101204020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).