(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol

C22H35NO3 — CID 146167198

IUPAC(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
SMILESC=C1C2CC[C@@]3(C1O)C(C2)C12CCCC(C)(CN(CCO)C1)[C@H]2C[C@@H]3O
InChIInChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15?,16-,17?,18+,19?,20?,21?,22-/m1/s1
InChIKeyLAGBIQKFHSDYJZ-PHXMCCDHSA-N
MW361.53 g/mol
LogP2.19
Rot. Bonds2

About (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol

(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol (PubChem CID 146167198) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol.

Molecular Properties

Compound Name(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
PubChem CID146167198
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
SMILESC=C1C2CC[C@@]3(C1O)C(C2)C12CCCC(C)(CN(CCO)C1)[C@H]2C[C@@H]3O
InChIInChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15?,16-,17?,18+,19?,20?,21?,22-/m1/s1
InChIKeyLAGBIQKFHSDYJZ-PHXMCCDHSA-N
XLogP2.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The IUPAC name of (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol (CID 146167198) is (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol.
What is the SMILES notation for (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The canonical SMILES for (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol is C=C1C2CC[C@@]3(C1O)C(C2)C12CCCC(C)(CN(CCO)C1)[C@H]2C[C@@H]3O.
What is the InChIKey of (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The InChIKey is LAGBIQKFHSDYJZ-PHXMCCDHSA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15?,16-,17?,18+,19?,20?,21?,22-/m1/s1.
What are the key properties of (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
(7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol has a molecular weight of 361.53 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol is sourced from PubChem (CID 146167198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).