(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione

C40H73NO4 — CID 58582321

IUPAC(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCC(C)CC[C@@H](C)C[C@@H](C)CCCC(C)C[C@@H](C)CCC(C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CC[C@H]2C
InChIInChI=1S/C40H73NO4/c1-28-14-15-29(2)19-22-36-23-20-34(7)38(45-36)27-39(42)41-24-10-13-37(41)40(43)44-35(8)21-18-33(6)26-31(4)12-9-11-30(3)25-32(5)17-16-28/h28-38H,9-27H2,1-8H3/t28?,29?,30-,31?,32+,33-,34+,35?,36?,37?,38?/m0/s1
InChIKeyJOZBIHULNUFUQS-PPEAADRVSA-N
MW632.03 g/mol
LogP10.38
Rot. Bonds

About (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione

(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (PubChem CID 58582321) has the molecular formula C40H73NO4 and a molecular weight of 632.03 g/mol. Its IUPAC name is (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.

Molecular Properties

Compound Name(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
PubChem CID58582321
Molecular FormulaC40H73NO4
Molecular Weight632.03 g/mol
Exact Mass631.55
IUPAC Name(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCC(C)CC[C@@H](C)C[C@@H](C)CCCC(C)C[C@@H](C)CCC(C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CC[C@H]2C
InChIInChI=1S/C40H73NO4/c1-28-14-15-29(2)19-22-36-23-20-34(7)38(45-36)27-39(42)41-24-10-13-37(41)40(43)44-35(8)21-18-33(6)26-31(4)12-9-11-30(3)25-32(5)17-16-28/h28-38H,9-27H2,1-8H3/t28?,29?,30-,31?,32+,33-,34+,35?,36?,37?,38?/m0/s1
InChIKeyJOZBIHULNUFUQS-PPEAADRVSA-N
XLogP10.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The IUPAC name of (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (CID 58582321) is (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.
What is the SMILES notation for (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The canonical SMILES for (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione is CC1CCC(C)CC[C@@H](C)C[C@@H](C)CCCC(C)C[C@@H](C)CCC(C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CC[C@H]2C.
What is the InChIKey of (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The InChIKey is JOZBIHULNUFUQS-PPEAADRVSA-N. The full InChI is InChI=1S/C40H73NO4/c1-28-14-15-29(2)19-22-36-23-20-34(7)38(45-36)27-39(42)41-24-10-13-37(41)40(43)44-35(8)21-18-33(6)26-31(4)12-9-11-30(3)25-32(5)17-16-28/h28-38H,9-27H2,1-8H3/t28?,29?,30-,31?,32+,33-,34+,35?,36?,37?,38?/m0/s1.
What are the key properties of (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
(14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione has a molecular weight of 632.03 g/mol, XLogP of 10.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,20S,22R,34R)-11,14,16,20,22,25,28,34-octamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione is sourced from PubChem (CID 58582321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).