(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol

C22H35NO2 — CID 124585849

IUPAC(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
SMILESC=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyKNYGXNFGZONVKK-FYYUJBKDSA-N
MW345.53 g/mol
LogP3.21
Rot. Bonds2

About (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol

(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol (PubChem CID 124585849) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
PubChem CID124585849
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
SMILESC=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyKNYGXNFGZONVKK-FYYUJBKDSA-N
XLogP3.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The IUPAC name of (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol (CID 124585849) is (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol.
What is the SMILES notation for (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The canonical SMILES for (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol is C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@H]1O.
What is the InChIKey of (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The InChIKey is KNYGXNFGZONVKK-FYYUJBKDSA-N. The full InChI is InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
(1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol has a molecular weight of 345.53 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol is sourced from PubChem (CID 124585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).