(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol

C20H27NO2 — CID 163043512

IUPAC(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N=C[C@]5(C)CCC[C@]46[C@H](C2)[C@]3(CC[C@@]65O)[C@H]1O
InChIInChI=1S/C20H27NO2/c1-11-12-8-13-15-19-5-3-4-17(2,10-21-15)20(19,23)7-6-18(13,16(11)22)14(19)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12-,13+,14+,15+,16-,17-,18+,19-,20-/m0/s1
InChIKeyKTNFGMKTBBPQCI-BTAYRQPMSA-N
MW313.44 g/mol
LogP2.71
Rot. Bonds

About (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol

(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol (PubChem CID 163043512) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol.

Molecular Properties

Compound Name(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol
PubChem CID163043512
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N=C[C@]5(C)CCC[C@]46[C@H](C2)[C@]3(CC[C@@]65O)[C@H]1O
InChIInChI=1S/C20H27NO2/c1-11-12-8-13-15-19-5-3-4-17(2,10-21-15)20(19,23)7-6-18(13,16(11)22)14(19)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12-,13+,14+,15+,16-,17-,18+,19-,20-/m0/s1
InChIKeyKTNFGMKTBBPQCI-BTAYRQPMSA-N
XLogP2.71
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol with MolForge

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Related Compounds

(1S,5S,8R,9R,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol
CID 25147287
(13S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-ol
CID 162416739
(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
2,2-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol
CID 154444856
[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate
CID 102157362
(5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl) acetate
CID 163043797
(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
CID 132597429
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 14563769
2,5-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162958151
(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825
(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol
CID 44557786

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol?
The IUPAC name of (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol (CID 163043512) is (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol.
What is the SMILES notation for (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol?
The canonical SMILES for (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol is C=C1[C@H]2C[C@@H]3[C@H]4N=C[C@]5(C)CCC[C@]46[C@H](C2)[C@]3(CC[C@@]65O)[C@H]1O.
What is the InChIKey of (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol?
The InChIKey is KTNFGMKTBBPQCI-BTAYRQPMSA-N. The full InChI is InChI=1S/C20H27NO2/c1-11-12-8-13-15-19-5-3-4-17(2,10-21-15)20(19,23)7-6-18(13,16(11)22)14(19)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12-,13+,14+,15+,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol?
(1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol has a molecular weight of 313.44 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,11R,13S,14S,17R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,17-diol is sourced from PubChem (CID 163043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).