[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate

C26H24N2O9 — CID 177480648

IUPAC[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate
SMILESCC(=O)Oc1c(C)c2c(c3c1[C@@H](COC(=O)c1ccccc1)N1C(=O)CN(C(C)=O)C(=O)[C@@H]1C3)OCO2
InChIInChI=1S/C26H24N2O9/c1-13-22(37-15(3)30)21-17(24-23(13)35-12-36-24)9-18-25(32)27(14(2)29)10-20(31)28(18)19(21)11-34-26(33)16-7-5-4-6-8-16/h4-8,18-19H,9-12H2,1-3H3/t18-,19+/m0/s1
InChIKeySUPOSZYDTUVZHZ-RBUKOAKNSA-N
MW508.48 g/mol
LogP1.69
Rot. Bonds4

About [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate

[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate (PubChem CID 177480648) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate
PubChem CID177480648
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate
SMILESCC(=O)Oc1c(C)c2c(c3c1[C@@H](COC(=O)c1ccccc1)N1C(=O)CN(C(C)=O)C(=O)[C@@H]1C3)OCO2
InChIInChI=1S/C26H24N2O9/c1-13-22(37-15(3)30)21-17(24-23(13)35-12-36-24)9-18-25(32)27(14(2)29)10-20(31)28(18)19(21)11-34-26(33)16-7-5-4-6-8-16/h4-8,18-19H,9-12H2,1-3H3/t18-,19+/m0/s1
InChIKeySUPOSZYDTUVZHZ-RBUKOAKNSA-N
XLogP1.69
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate with MolForge

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Related Compounds

[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 122377510
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate
CID 157115743
(5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl)methyl benzoate
CID 71439554
(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate
CID 121004136
[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate
CID 170851440
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate
CID 173484392
(3-oxocyclobutyl)methyl benzoate
CID 15531476
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[(1S,13R,15R,16R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 173484357
[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 58025098

Frequently Asked Questions

What is the IUPAC name of [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate?
The IUPAC name of [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate (CID 177480648) is [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate?
The canonical SMILES for [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate is CC(=O)Oc1c(C)c2c(c3c1[C@@H](COC(=O)c1ccccc1)N1C(=O)CN(C(C)=O)C(=O)[C@@H]1C3)OCO2.
What is the InChIKey of [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate?
The InChIKey is SUPOSZYDTUVZHZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H24N2O9/c1-13-22(37-15(3)30)21-17(24-23(13)35-12-36-24)9-18-25(32)27(14(2)29)10-20(31)28(18)19(21)11-34-26(33)16-7-5-4-6-8-16/h4-8,18-19H,9-12H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate?
[(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate has a molecular weight of 508.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S)-6-acetyl-17-acetyloxy-16-methyl-4,7-dioxo-12,14-dioxa-3,6-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),10,15-trien-2-yl]methyl benzoate is sourced from PubChem (CID 177480648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).