(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C30H34N4O8 — CID 170507759

IUPAC(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ncoc3C)CC[C@@H]1O2
InChIInChI=1S/C30H34N4O8/c1-18-29(32-17-41-18)30(37)34-11-10-23-22(15-34)33-28(36)16-40-26-12-19(4-8-24(26)38-2)5-9-27(35)31-14-20-6-7-21(42-23)13-25(20)39-3/h4,6-8,12-13,17,22-23H,5,9-11,14-16H2,1-3H3,(H,31,35)(H,33,36)/t22-,23+/m1/s1
InChIKeyCTGNSDPUCYETQP-PKTZIBPZSA-N
MW578.62 g/mol
LogP2.42
Rot. Bonds3

About (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170507759) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

Compound Name(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
PubChem CID170507759
Molecular FormulaC30H34N4O8
Molecular Weight578.62 g/mol
Exact Mass578.24
IUPAC Name(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ncoc3C)CC[C@@H]1O2
InChIInChI=1S/C30H34N4O8/c1-18-29(32-17-41-18)30(37)34-11-10-23-22(15-34)33-28(36)16-40-26-12-19(4-8-24(26)38-2)5-9-27(35)31-14-20-6-7-21(42-23)13-25(20)39-3/h4,6-8,12-13,17,22-23H,5,9-11,14-16H2,1-3H3,(H,31,35)(H,33,36)/t22-,23+/m1/s1
InChIKeyCTGNSDPUCYETQP-PKTZIBPZSA-N
XLogP2.42
TPSA141.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-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

(3S,8R)-14,24-dimethoxy-6-(5-methoxy-2-methylpyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169411168
(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189
(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170507831
(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170504919
(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502570
(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170503649
(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170505409
(3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170509564
(3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502531
(3S,8R)-6-(1-aminocyclobutanecarbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170506512
(3S,8R)-14,24-dimethoxy-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169412765
(3S,8R)-6-ethylsulfonyl-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 171387178

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The IUPAC name of (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170507759) is (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.
What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ncoc3C)CC[C@@H]1O2.
What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The InChIKey is CTGNSDPUCYETQP-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-18-29(32-17-41-18)30(37)34-11-10-23-22(15-34)33-28(36)16-40-26-12-19(4-8-24(26)38-2)5-9-27(35)31-14-20-6-7-21(42-23)13-25(20)39-3/h4,6-8,12-13,17,22-23H,5,9-11,14-16H2,1-3H3,(H,31,35)(H,33,36)/t22-,23+/m1/s1.
What are the key properties of (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 578.62 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170507759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).