(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione

C23H39NO3 — CID 162972988

IUPAC(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
SMILESC[C@H]1CC[C@H](C)C(=O)N(C)/C=C\C=C/CC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3/b9-8-,15-11-/t17-,18-,19+,20+/m0/s1
InChIKeyPZISRZRLNYYESW-RKSUZUAXSA-N
MW377.57 g/mol
LogP5.34
Rot. Bonds

About (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione

(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione (PubChem CID 162972988) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione.

Molecular Properties

Compound Name(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
PubChem CID162972988
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
SMILESC[C@H]1CC[C@H](C)C(=O)N(C)/C=C\C=C/CC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3/b9-8-,15-11-/t17-,18-,19+,20+/m0/s1
InChIKeyPZISRZRLNYYESW-RKSUZUAXSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The IUPAC name of (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione (CID 162972988) is (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione.
What is the SMILES notation for (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The canonical SMILES for (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione is C[C@H]1CC[C@H](C)C(=O)N(C)/C=C\C=C/CC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The InChIKey is PZISRZRLNYYESW-RKSUZUAXSA-N. The full InChI is InChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3/b9-8-,15-11-/t17-,18-,19+,20+/m0/s1.
What are the key properties of (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
(2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione has a molecular weight of 377.57 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S,10Z,12Z,16R)-2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione is sourced from PubChem (CID 162972988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).