(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

C22H33NO3 — CID 22210006

IUPAC(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
SMILESC=C1C(O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(C(=O)N(CCO)C1)[C@H]2CC3
InChIInChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18?,20+,21-,22-/m0/s1
InChIKeyJCSFZXCLHIAKAB-HXMSOXPZSA-N
MW359.51 g/mol
LogP2.74
Rot. Bonds2

About (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

(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 (PubChem CID 22210006) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22210006
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(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
SMILESC=C1C(O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(C(=O)N(CCO)C1)[C@H]2CC3
InChIInChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18?,20+,21-,22-/m0/s1
InChIKeyJCSFZXCLHIAKAB-HXMSOXPZSA-N
XLogP2.74
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
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
(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
(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
(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
CID 98475338
(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
CID 163127005
(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
[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
CID 163067591
[(1R,5R,8S,10S,11R,14S,17S,18S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-yl] acetate
CID 10811800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(C(=O)N(CCO)C1)[C@H]2CC3.
What is the InChIKey of (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?
The InChIKey is JCSFZXCLHIAKAB-HXMSOXPZSA-N. The full InChI is InChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18?,20+,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.51 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22210006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).