(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione

C31H42N2O5 — CID 70896803

IUPAC(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione
SMILESCOc1cc2ccc3cc2cc1/C=C\CC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C
InChIInChI=1S/C31H42N2O5/c1-20-17-31(37-8)18-33(20)27(34)26(29(2,3)4)32-28(35)38-19-30(5,6)13-9-10-22-14-23-15-24(31)12-11-21(23)16-25(22)36-7/h9-12,14-16,20,26H,13,17-19H2,1-8H3,(H,32,35)/b10-9-/t20-,26-,31+/m1/s1
InChIKeyUJICWVMSFONXTB-VUHGJBPISA-N
MW522.69 g/mol
LogP5.89
Rot. Bonds2

About (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione

(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione (PubChem CID 70896803) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione.

Molecular Properties

Compound Name(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione
PubChem CID70896803
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Name(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione
SMILESCOc1cc2ccc3cc2cc1/C=C\CC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C
InChIInChI=1S/C31H42N2O5/c1-20-17-31(37-8)18-33(20)27(34)26(29(2,3)4)32-28(35)38-19-30(5,6)13-9-10-22-14-23-15-24(31)12-11-21(23)16-25(22)36-7/h9-12,14-16,20,26H,13,17-19H2,1-8H3,(H,32,35)/b10-9-/t20-,26-,31+/m1/s1
InChIKeyUJICWVMSFONXTB-VUHGJBPISA-N
XLogP5.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione?
The IUPAC name of (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione (CID 70896803) is (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione.
What is the SMILES notation for (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione?
The canonical SMILES for (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione is COc1cc2ccc3cc2cc1/C=C\CC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C.
What is the InChIKey of (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione?
The InChIKey is UJICWVMSFONXTB-VUHGJBPISA-N. The full InChI is InChI=1S/C31H42N2O5/c1-20-17-31(37-8)18-33(20)27(34)26(29(2,3)4)32-28(35)38-19-30(5,6)13-9-10-22-14-23-15-24(31)12-11-21(23)16-25(22)36-7/h9-12,14-16,20,26H,13,17-19H2,1-8H3,(H,32,35)/b10-9-/t20-,26-,31+/m1/s1.
What are the key properties of (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione?
(2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione has a molecular weight of 522.69 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7S,14Z)-7-tert-butyl-2,17-dimethoxy-4,12,12-trimethyl-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-6,9-dione is sourced from PubChem (CID 70896803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).