(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

C22H33NO3 — CID 101104087

IUPAC(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1[C@H]2CC(=O)[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H33NO3/c1-14-15-10-17-21-6-3-5-20(2,12-23(13-21)8-9-24)16(21)4-7-22(17,19(14)26)18(25)11-15/h15-17,19,24,26H,1,3-13H2,2H3/t15-,16-,17+,19+,20+,21+,22+/m1/s1
InChIKeyCYKBPNPUBPPKTH-BCBLRFMSSA-N
MW359.51 g/mol
LogP2.39
Rot. Bonds2

About (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (PubChem CID 101104087) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.

Molecular Properties

Compound Name(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
PubChem CID101104087
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1[C@H]2CC(=O)[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H33NO3/c1-14-15-10-17-21-6-3-5-20(2,12-23(13-21)8-9-24)16(21)4-7-22(17,19(14)26)18(25)11-15/h15-17,19,24,26H,1,3-13H2,2H3/t15-,16-,17+,19+,20+,21+,22+/m1/s1
InChIKeyCYKBPNPUBPPKTH-BCBLRFMSSA-N
XLogP2.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The IUPAC name of (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (CID 101104087) is (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.
What is the SMILES notation for (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The canonical SMILES for (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is C=C1[C@H]2CC(=O)[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,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The InChIKey is CYKBPNPUBPPKTH-BCBLRFMSSA-N. The full InChI is InChI=1S/C22H33NO3/c1-14-15-10-17-21-6-3-5-20(2,12-23(13-21)8-9-24)16(21)4-7-22(17,19(14)26)18(25)11-15/h15-17,19,24,26H,1,3-13H2,2H3/t15-,16-,17+,19+,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one has a molecular weight of 359.51 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is sourced from PubChem (CID 101104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).