25-methoxy-18-(2-methoxyethoxy)-31-methyl-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

C28H25N5O6S3 — CID 71041968

IUPAC25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-c1ncnc3c(C)c(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIInChI=1S/C28H25N5O6S3/c1-15-23-26-24(32-14-31-23)22-7-4-17(40-22)13-29-27(34)19-11-18(5-6-21(19)39-9-8-37-2)42(35,36)33-20-10-16(25(15)41-26)12-30-28(20)38-3/h4-7,10-12,14,33H,8-9,13H2,1-3H3,(H,29,34)
InChIKeyYXHZKFNFMICGGD-UHFFFAOYSA-N
MW623.74 g/mol
LogP4.87
Rot. Bonds5

About 25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-31-methyl-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 71041968) has the molecular formula C28H25N5O6S3 and a molecular weight of 623.74 g/mol. Its IUPAC name is 25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-31-methyl-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 CID71041968
Molecular FormulaC28H25N5O6S3
Molecular Weight623.74 g/mol
Exact Mass623.10
IUPAC Name25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-c1ncnc3c(C)c(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIInChI=1S/C28H25N5O6S3/c1-15-23-26-24(32-14-31-23)22-7-4-17(40-22)13-29-27(34)19-11-18(5-6-21(19)39-9-8-37-2)42(35,36)33-20-10-16(25(15)41-26)12-30-28(20)38-3/h4-7,10-12,14,33H,8-9,13H2,1-3H3,(H,29,34)
InChIKeyYXHZKFNFMICGGD-UHFFFAOYSA-N
XLogP4.87
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 54.87
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)-31-methyl-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)-31-methyl-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)-31-methyl-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 71041968) is 25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-31-methyl-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)-31-methyl-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)-c1ncnc3c(C)c(sc13)-c1cnc(OC)c(c1)NS2(=O)=O.
What is the InChIKey of 25-methoxy-18-(2-methoxyethoxy)-31-methyl-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 YXHZKFNFMICGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6S3/c1-15-23-26-24(32-14-31-23)22-7-4-17(40-22)13-29-27(34)19-11-18(5-6-21(19)39-9-8-37-2)42(35,36)33-20-10-16(25(15)41-26)12-30-28(20)38-3/h4-7,10-12,14,33H,8-9,13H2,1-3H3,(H,29,34).
What are the key properties of 25-methoxy-18-(2-methoxyethoxy)-31-methyl-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)-31-methyl-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 623.74 g/mol, XLogP of 4.87, 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)-31-methyl-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 71041968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).