(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

C22H33NO3 — CID 90671724

IUPAC(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(CN(CCO)C1)[C@H]2C[C@H]3O
InChIInChI=1S/C22H33NO3/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/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17-,18+,20-,21-,22+/m0/s1
InChIKeyALOGHCORLIBWQH-AEFRDVJXSA-N
MW359.51 g/mol
LogP2.39
Rot. Bonds2

About (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (PubChem CID 90671724) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.

Molecular Properties

Compound Name(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
PubChem CID90671724
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(CN(CCO)C1)[C@H]2C[C@H]3O
InChIInChI=1S/C22H33NO3/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/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17-,18+,20-,21-,22+/m0/s1
InChIKeyALOGHCORLIBWQH-AEFRDVJXSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-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,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The IUPAC name of (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (CID 90671724) is (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.
What is the SMILES notation for (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The canonical SMILES for (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(CN(CCO)C1)[C@H]2C[C@H]3O.
What is the InChIKey of (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The InChIKey is ALOGHCORLIBWQH-AEFRDVJXSA-N. The full InChI is InChI=1S/C22H33NO3/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/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17-,18+,20-,21-,22+/m0/s1.
What are the key properties of (1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
(1S,2S,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-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,4S,7R,8R,10R,11R)-8-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is sourced from PubChem (CID 90671724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).