(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

C34H39N3O7S — CID 131929503

IUPAC(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3SC)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C34H39N3O7S/c1-41-16-15-36-21-32(38)35-27-19-37(34(40)26-9-4-5-10-31(26)45-3)20-30(27)43-22-24-7-6-8-25(17-24)44-29-18-23(12-14-33(36)39)11-13-28(29)42-2/h4-11,13,17-18,27,30H,12,14-16,19-22H2,1-3H3,(H,35,38)/t27-,30-/m0/s1
InChIKeyHIANBNCEZRRGAQ-FIBWVYCGSA-N
MW633.77 g/mol
LogP4.16
Rot. Bonds6

About (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (PubChem CID 131929503) has the molecular formula C34H39N3O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
PubChem CID131929503
Molecular FormulaC34H39N3O7S
Molecular Weight633.77 g/mol
Exact Mass633.25
IUPAC Name(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3SC)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C34H39N3O7S/c1-41-16-15-36-21-32(38)35-27-19-37(34(40)26-9-4-5-10-31(26)45-3)20-30(27)43-22-24-7-6-8-25(17-24)44-29-18-23(12-14-33(36)39)11-13-28(29)42-2/h4-11,13,17-18,27,30H,12,14-16,19-22H2,1-3H3,(H,35,38)/t27-,30-/m0/s1
InChIKeyHIANBNCEZRRGAQ-FIBWVYCGSA-N
XLogP4.16
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione with MolForge

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Related Compounds

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131932747
2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
CID 131947024
(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131893280
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670
(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165424311
(10R,15S)-13-(2-cyclobutylacetyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131910472
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131950255
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(1-methyl-6-oxopyridazine-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131899882
(10S,15S)-19-ethyl-26-methoxy-12-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165426770
(10S,14S)-18-cyclopropyl-24-methoxy-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
CID 131949675

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (CID 131929503) is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3SC)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The InChIKey is HIANBNCEZRRGAQ-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H39N3O7S/c1-41-16-15-36-21-32(38)35-27-19-37(34(40)26-9-4-5-10-31(26)45-3)20-30(27)43-22-24-7-6-8-25(17-24)44-29-18-23(12-14-33(36)39)11-13-28(29)42-2/h4-11,13,17-18,27,30H,12,14-16,19-22H2,1-3H3,(H,35,38)/t27-,30-/m0/s1.
What are the key properties of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione has a molecular weight of 633.77 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is sourced from PubChem (CID 131929503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).