(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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

C35H39N7O6 — CID 165423243

IUPAC(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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
SMILESCCN1CC(=O)N[C@H]2CCN(C(=O)c3ccc(Cn4cnnn4)cc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C35H39N7O6/c1-3-40-21-33(43)37-29-15-16-41(35(45)27-11-7-25(8-12-27)19-42-23-36-38-39-42)20-32(29)47-22-26-5-4-6-28(17-26)48-31-18-24(10-14-34(40)44)9-13-30(31)46-2/h4-9,11-13,17-18,23,29,32H,3,10,14-16,19-22H2,1-2H3,(H,37,43)/t29-,32-/m0/s1
InChIKeyASFBLUCORXQLHX-NYDCQLBNSA-N
MW653.74 g/mol
LogP3.23
Rot. Bonds5

About (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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

(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 (PubChem CID 165423243) has the molecular formula C35H39N7O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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
PubChem CID165423243
Molecular FormulaC35H39N7O6
Molecular Weight653.74 g/mol
Exact Mass653.30
IUPAC Name(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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
SMILESCCN1CC(=O)N[C@H]2CCN(C(=O)c3ccc(Cn4cnnn4)cc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C35H39N7O6/c1-3-40-21-33(43)37-29-15-16-41(35(45)27-11-7-25(8-12-27)19-42-23-36-38-39-42)20-32(29)47-22-26-5-4-6-28(17-26)48-31-18-24(10-14-34(40)44)9-13-30(31)46-2/h4-9,11-13,17-18,23,29,32H,3,10,14-16,19-22H2,1-2H3,(H,37,43)/t29-,32-/m0/s1
InChIKeyASFBLUCORXQLHX-NYDCQLBNSA-N
XLogP3.23
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 with MolForge

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Related Compounds

(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
(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
(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,15S)-19-ethyl-26-methoxy-12-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-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 165420281
(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-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 165424000
(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
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165422378
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 164638850
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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?
The IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 165423243) is (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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.
What is the SMILES notation for (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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?
The canonical SMILES for (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 is CCN1CC(=O)N[C@H]2CCN(C(=O)c3ccc(Cn4cnnn4)cc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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?
The InChIKey is ASFBLUCORXQLHX-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H39N7O6/c1-3-40-21-33(43)37-29-15-16-41(35(45)27-11-7-25(8-12-27)19-42-23-36-38-39-42)20-32(29)47-22-26-5-4-6-28(17-26)48-31-18-24(10-14-34(40)44)9-13-30(31)46-2/h4-9,11-13,17-18,23,29,32H,3,10,14-16,19-22H2,1-2H3,(H,37,43)/t29-,32-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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?
(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 has a molecular weight of 653.74 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-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 is sourced from PubChem (CID 165423243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).