(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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

C30H39N3O6 — CID 165423172

IUPAC(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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
SMILESCOc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CC(C)C)CC[C@@H]1NC(=O)CN(C)C(=O)CC2
InChIInChI=1S/C30H39N3O6/c1-20(2)14-30(36)33-13-12-24-27(17-33)38-19-22-6-5-7-23(15-22)39-25-10-8-21(16-26(25)37-4)9-11-29(35)32(3)18-28(34)31-24/h5-8,10,15-16,20,24,27H,9,11-14,17-19H2,1-4H3,(H,31,34)/t24-,27-/m0/s1
InChIKeyBCKBMSFYZZLFLY-IGKIAQTJSA-N
MW537.66 g/mol
LogP3.54
Rot. Bonds3

About (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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

(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 (PubChem CID 165423172) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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.

Molecular Properties

Compound Name(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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
PubChem CID165423172
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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
SMILESCOc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CC(C)C)CC[C@@H]1NC(=O)CN(C)C(=O)CC2
InChIInChI=1S/C30H39N3O6/c1-20(2)14-30(36)33-13-12-24-27(17-33)38-19-22-6-5-7-23(15-22)39-25-10-8-21(16-26(25)37-4)9-11-29(35)32(3)18-28(34)31-24/h5-8,10,15-16,20,24,27H,9,11-14,17-19H2,1-4H3,(H,31,34)/t24-,27-/m0/s1
InChIKeyBCKBMSFYZZLFLY-IGKIAQTJSA-N
XLogP3.54
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,15S)-12-benzoyl-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 165425474
(10S,15S)-25-methoxy-19-methyl-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 165428847
(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,15S)-25-methoxy-19-methyl-12-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-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 165417880
2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 165419621
(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
(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
(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-(3-ethoxypropanoyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131922232
(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
(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
(10S,14S)-18-cyclopropyl-12-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-24-methoxy-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 131912274

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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?
The IUPAC name of (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 165423172) is (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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.
What is the SMILES notation for (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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?
The canonical SMILES for (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 is COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CC(C)C)CC[C@@H]1NC(=O)CN(C)C(=O)CC2.
What is the InChIKey of (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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?
The InChIKey is BCKBMSFYZZLFLY-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-20(2)14-30(36)33-13-12-24-27(17-33)38-19-22-6-5-7-23(15-22)39-25-10-8-21(16-26(25)37-4)9-11-29(35)32(3)18-28(34)31-24/h5-8,10,15-16,20,24,27H,9,11-14,17-19H2,1-4H3,(H,31,34)/t24-,27-/m0/s1.
What are the key properties of (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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?
(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 has a molecular weight of 537.66 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-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 is sourced from PubChem (CID 165423172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).