25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one

C27H23N5O6S3 — CID 71041961

IUPAC25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
SMILESCOCCOc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIInChI=1S/C27H23N5O6S3/c1-36-7-8-38-21-5-4-17-10-18(21)26(33)28-13-16-3-6-22(39-16)24-25-19(30-14-31-24)11-23(40-25)15-9-20(32-41(17,34)35)27(37-2)29-12-15/h3-6,9-12,14,32H,7-8,13H2,1-2H3,(H,28,33)
InChIKeyBTDLPZVJRSMLGQ-UHFFFAOYSA-N
MW609.71 g/mol
LogP4.56
Rot. Bonds5

About 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one

25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one (PubChem CID 71041961) has the molecular formula C27H23N5O6S3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one.

Molecular Properties

Compound Name25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
PubChem CID71041961
Molecular FormulaC27H23N5O6S3
Molecular Weight609.71 g/mol
Exact Mass609.08
IUPAC Name25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
SMILESCOCCOc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIInChI=1S/C27H23N5O6S3/c1-36-7-8-38-21-5-4-17-10-18(21)26(33)28-13-16-3-6-22(39-16)24-25-19(30-14-31-24)11-23(40-25)15-9-20(32-41(17,34)35)27(37-2)29-12-15/h3-6,9-12,14,32H,7-8,13H2,1-2H3,(H,28,33)
InChIKeyBTDLPZVJRSMLGQ-UHFFFAOYSA-N
XLogP4.56
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The IUPAC name of 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one (CID 71041961) is 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one.
What is the SMILES notation for 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The canonical SMILES for 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one is COCCOc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O.
What is the InChIKey of 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The InChIKey is BTDLPZVJRSMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6S3/c1-36-7-8-38-21-5-4-17-10-18(21)26(33)28-13-16-3-6-22(39-16)24-25-19(30-14-31-24)11-23(40-25)15-9-20(32-41(17,34)35)27(37-2)29-12-15/h3-6,9-12,14,32H,7-8,13H2,1-2H3,(H,28,33).
What are the key properties of 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one has a molecular weight of 609.71 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one is sourced from PubChem (CID 71041961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).