(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane

C33H63N9O — CID 130429280

IUPAC(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane
SMILESCCN1CCN2CN3CCN(C(C)C3)N3CCCCC3C3CN(CCO3)CN3CCN(CC3)CC3NC[C@H](C)CC3C2C1
InChIInChI=1S/C33H63N9O/c1-4-35-13-15-40-26-38-14-16-41(28(3)21-38)42-8-6-5-7-31(42)33-24-39(17-18-43-33)25-37-11-9-36(10-12-37)22-30-29(32(40)23-35)19-27(2)20-34-30/h27-34H,4-26H2,1-3H3/t27-,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyPDOYIHXZAIDJFL-BNKOWOFLSA-N
MW601.93 g/mol
LogP0.63
Rot. Bonds1

About (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane

(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane (PubChem CID 130429280) has the molecular formula C33H63N9O and a molecular weight of 601.93 g/mol. Its IUPAC name is (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane.

Molecular Properties

Compound Name(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane
PubChem CID130429280
Molecular FormulaC33H63N9O
Molecular Weight601.93 g/mol
Exact Mass601.52
IUPAC Name(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane
SMILESCCN1CCN2CN3CCN(C(C)C3)N3CCCCC3C3CN(CCO3)CN3CCN(CC3)CC3NC[C@H](C)CC3C2C1
InChIInChI=1S/C33H63N9O/c1-4-35-13-15-40-26-38-14-16-41(28(3)21-38)42-8-6-5-7-31(42)33-24-39(17-18-43-33)25-37-11-9-36(10-12-37)22-30-29(32(40)23-35)19-27(2)20-34-30/h27-34H,4-26H2,1-3H3/t27-,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyPDOYIHXZAIDJFL-BNKOWOFLSA-N
XLogP0.63
TPSA47.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.93
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane?
The IUPAC name of (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane (CID 130429280) is (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane.
What is the SMILES notation for (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane?
The canonical SMILES for (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane is CCN1CCN2CN3CCN(C(C)C3)N3CCCCC3C3CN(CCO3)CN3CCN(CC3)CC3NC[C@H](C)CC3C2C1.
What is the InChIKey of (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane?
The InChIKey is PDOYIHXZAIDJFL-BNKOWOFLSA-N. The full InChI is InChI=1S/C33H63N9O/c1-4-35-13-15-40-26-38-14-16-41(28(3)21-38)42-8-6-5-7-31(42)33-24-39(17-18-43-33)25-37-11-9-36(10-12-37)22-30-29(32(40)23-35)19-27(2)20-34-30/h27-34H,4-26H2,1-3H3/t27-,28?,29?,30?,31?,32?,33?/m1/s1.
What are the key properties of (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane?
(22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane has a molecular weight of 601.93 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (22R)-27-ethyl-22,34-dimethyl-9-oxa-1,2,12,14,17,20,27,30,32-nonazaheptacyclo[30.2.2.214,17.18,12.02,7.019,24.025,30]nonatriacontane is sourced from PubChem (CID 130429280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).