(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

C22H35NO4 — CID 102007325

IUPAC(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
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6O)[C@@H](C[C@H]23)[C@@H]14
InChIInChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyHKGMHDMSESOCGT-YISBXEQFSA-N
MW377.53 g/mol
LogP1.25
Rot. Bonds2

About (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

(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 (PubChem CID 102007325) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102007325
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(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
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6O)[C@@H](C[C@H]23)[C@@H]14
InChIInChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyHKGMHDMSESOCGT-YISBXEQFSA-N
XLogP1.25
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R,4S,5S)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 162420180
11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 73256837
(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,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,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,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,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 176643654
[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 15628248
(9R,13R,17R)-11-ethyl-7-hydroxy-16-methoxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 155930174
1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone
CID 163020827

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6O)[C@@H](C[C@H]23)[C@@H]14.
What is the InChIKey of (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?
The InChIKey is HKGMHDMSESOCGT-YISBXEQFSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.53 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).