11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

C22H35NO3 — CID 73256837

IUPAC11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
SMILESCCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C(CC23)C14)C5C6O
InChIInChI=1S/C22H35NO3/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)18(12)24)14(19(22)23)10-15(20)22/h12-19,24-25H,4-11H2,1-3H3
InChIKeyHYRPLPZQZOSPPF-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.28
Rot. Bonds2

About 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol (PubChem CID 73256837) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol.

Molecular Properties

Compound Name11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID73256837
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
SMILESCCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C(CC23)C14)C5C6O
InChIInChI=1S/C22H35NO3/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)18(12)24)14(19(22)23)10-15(20)22/h12-19,24-25H,4-11H2,1-3H3
InChIKeyHYRPLPZQZOSPPF-UHFFFAOYSA-N
XLogP2.28
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Aconine
CID 20054813
(1S,4S,5R,6R,8R,9S,10S,13S,16S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 23641114

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol?
The IUPAC name of 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol (CID 73256837) is 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol.
What is the SMILES notation for 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol?
The canonical SMILES for 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol is CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C(CC23)C14)C5C6O.
What is the InChIKey of 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol?
The InChIKey is HYRPLPZQZOSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)18(12)24)14(19(22)23)10-15(20)22/h12-19,24-25H,4-11H2,1-3H3.
What are the key properties of 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol?
11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol has a molecular weight of 361.53 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol is sourced from PubChem (CID 73256837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).