[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate

C36H45NO18 — CID 5315306

IUPAC[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(O)C(C)c4ccncc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)[C@@]3(C)O
InChIInChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34-,35?,36?/m0/s1
InChIKeySCDGRVODHXANDU-KHRSTMEOSA-N
MW779.74 g/mol
LogP-0.42
Rot. Bonds6

About [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate

[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate (PubChem CID 5315306) has the molecular formula C36H45NO18 and a molecular weight of 779.74 g/mol. Its IUPAC name is [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate.

Molecular Properties

Compound Name[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate
PubChem CID5315306
Molecular FormulaC36H45NO18
Molecular Weight779.74 g/mol
Exact Mass779.26
IUPAC Name[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(O)C(C)c4ccncc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)[C@@]3(C)O
InChIInChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34-,35?,36?/m0/s1
InChIKeySCDGRVODHXANDU-KHRSTMEOSA-N
XLogP-0.42
TPSA266.91 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.74
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate?
The IUPAC name of [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate (CID 5315306) is [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate.
What is the SMILES notation for [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate?
The canonical SMILES for [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate is CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(O)C(C)c4ccncc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)[C@@]3(C)O.
What is the InChIKey of [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate?
The InChIKey is SCDGRVODHXANDU-KHRSTMEOSA-N. The full InChI is InChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34-,35?,36?/m0/s1.
What are the key properties of [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate?
[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate has a molecular weight of 779.74 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-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-20-yl]methyl acetate is sourced from PubChem (CID 5315306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).