(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol

C22H33NO6 — CID 54236008

IUPAC(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
SMILESCCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C5C6OC)C(O)(CC32)C14
InChIInChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3
InChIKeyQMPMWGJFHADPSW-UHFFFAOYSA-N
MW407.51 g/mol
LogP-0.24
Rot. Bonds3

About (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol

(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol (PubChem CID 54236008) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol.

Molecular Properties

Compound Name(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
PubChem CID54236008
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
SMILESCCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C5C6OC)C(O)(CC32)C14
InChIInChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3
InChIKeyQMPMWGJFHADPSW-UHFFFAOYSA-N
XLogP-0.24
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-13,15,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
CID 14604063
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,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 124775119
(1S,2R,3R,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
CID 165340075
(1S,4S,5R,6R,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 138404435
(1S,2R,3R,4S,5R,6S,8R,9R,10S,13R,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162944121
(1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 163190584
(1S,2R,3R,4R,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162942615
(1R,2S,5S,8R,11R,13S,14R,15S,16R,17R,18R,19S)-7-ethyl-5-(hydroxymethyl)-2,13,15,19-tetramethoxy-9-oxa-7-azahexacyclo[8.7.2.114,17.01,8.05,18.011,16]icosane-10,11-diol
CID 177476318
(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
11,18-diethyl-13-(hydroxymethyl)-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162966205
(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol
CID 162828448

Frequently Asked Questions

What is the IUPAC name of (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol?
The IUPAC name of (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol (CID 54236008) is (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol.
What is the SMILES notation for (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol?
The canonical SMILES for (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol is CCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C5C6OC)C(O)(CC32)C14.
What is the InChIKey of (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol?
The InChIKey is QMPMWGJFHADPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3.
What are the key properties of (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol?
(9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol has a molecular weight of 407.51 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol is sourced from PubChem (CID 54236008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).