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

C20H29NO — CID 98475340

IUPAC(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
SMILESC=C1[C@@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H29NO/c1-13-14-4-8-19(17(13)22)9-5-15-18(2)6-3-7-20(15,12-21-11-18)16(19)10-14/h12,14-17,22H,1,3-11H2,2H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyUUTPNBAAXAQHKM-WVMNWVHYSA-N
MW299.46 g/mol
LogP3.99
Rot. Bonds

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

(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol (PubChem CID 98475340) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol.

Molecular Properties

Compound Name(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
PubChem CID98475340
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
SMILESC=C1[C@@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H29NO/c1-13-14-4-8-19(17(13)22)9-5-15-18(2)6-3-7-20(15,12-21-11-18)16(19)10-14/h12,14-17,22H,1,3-11H2,2H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyUUTPNBAAXAQHKM-WVMNWVHYSA-N
XLogP3.99
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 135901081
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
CID 53461792
[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate
CID 11383997
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
(7S,10R)-3-hydroxy-11-methyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-ene-5,18-dione
CID 146166127
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849
(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 134844965
(1R,2S,4S,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 22210006
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The IUPAC name of (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol (CID 98475340) is (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol.
What is the SMILES notation for (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The canonical SMILES for (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol is C=C1[C@@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)[C@H]3C2)[C@H]1O.
What is the InChIKey of (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The InChIKey is UUTPNBAAXAQHKM-WVMNWVHYSA-N. The full InChI is InChI=1S/C20H29NO/c1-13-14-4-8-19(17(13)22)9-5-15-18(2)6-3-7-20(15,12-21-11-18)16(19)10-14/h12,14-17,22H,1,3-11H2,2H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol has a molecular weight of 299.46 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol is sourced from PubChem (CID 98475340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).