(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol

C22H33NO5 — CID 54068982

IUPAC(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol
SMILESCCN1CC2(O)CCC3OC4C5C(OC)CC6(O)C(C5OC)C4C34C2CC6[C@H]14
InChIInChI=1S/C22H33NO5/c1-4-23-9-20(24)6-5-13-22-12(20)7-10(19(22)23)21(25)8-11(26-2)14-17(27-3)15(21)16(22)18(14)28-13/h10-19,24-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyMFAQTHDSIIKSBA-UKCCBDSQSA-N
MW391.51 g/mol
LogP0.65
Rot. Bonds3

About (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol

(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol (PubChem CID 54068982) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol.

Molecular Properties

Compound Name(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol
PubChem CID54068982
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol
SMILESCCN1CC2(O)CCC3OC4C5C(OC)CC6(O)C(C5OC)C4C34C2CC6[C@H]14
InChIInChI=1S/C22H33NO5/c1-4-23-9-20(24)6-5-13-22-12(20)7-10(19(22)23)21(25)8-11(26-2)14-17(27-3)15(21)16(22)18(14)28-13/h10-19,24-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyMFAQTHDSIIKSBA-UKCCBDSQSA-N
XLogP0.65
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol with MolForge

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Related Compounds

(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol
CID 162894353
8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol
CID 3848979
(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol
CID 163004691
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol
CID 162908759
11-ethyl-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13-triol
CID 15560081
(1S,4S,5S,6S,8S,9S,10R,13R,16S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol;hydrochloride
CID 146064332
(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 162985256
(1S,2R,3R,4S,5S,6S,8S,9S,13R,14R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14,16-tetrol
CID 177434267
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
CID 163189678
[(1S,2R,3R,4S,5R,6S,8S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 118701197
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 98229779
(1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 102007325

Frequently Asked Questions

What is the IUPAC name of (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol?
The IUPAC name of (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol (CID 54068982) is (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol.
What is the SMILES notation for (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol?
The canonical SMILES for (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol is CCN1CC2(O)CCC3OC4C5C(OC)CC6(O)C(C5OC)C4C34C2CC6[C@H]14.
What is the InChIKey of (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol?
The InChIKey is MFAQTHDSIIKSBA-UKCCBDSQSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-23-9-20(24)6-5-13-22-12(20)7-10(19(22)23)21(25)8-11(26-2)14-17(27-3)15(21)16(22)18(14)28-13/h10-19,24-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20?,21?,22?/m0/s1.
What are the key properties of (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol?
(20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol has a molecular weight of 391.51 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,17-diol is sourced from PubChem (CID 54068982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).