(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

C23H37NO6 — CID 163190584

IUPAC(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
SMILESCCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C23H37NO6/c1-5-24-10-20(2)7-6-14(25)22-12-8-11-13(29-3)9-21(27,15(12)16(11)26)23(28,19(22)24)18(30-4)17(20)22/h11-19,25-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyRPONYIBDQZCORY-INICUGGLSA-N
MW423.55 g/mol
LogP-0.01
Rot. Bonds3

About (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

(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 (PubChem CID 163190584) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163190584
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name(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
SMILESCCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C23H37NO6/c1-5-24-10-20(2)7-6-14(25)22-12-8-11-13(29-3)9-21(27,15(12)16(11)26)23(28,19(22)24)18(30-4)17(20)22/h11-19,25-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyRPONYIBDQZCORY-INICUGGLSA-N
XLogP-0.01
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3R,4S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 51055156
(2R,3R,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 165359540
(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 76965028
(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 162893578
(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,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
CID 131880018
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
CID 163106752
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
(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,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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14.
What is the InChIKey of (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?
The InChIKey is RPONYIBDQZCORY-INICUGGLSA-N. The full InChI is InChI=1S/C23H37NO6/c1-5-24-10-20(2)7-6-14(25)22-12-8-11-13(29-3)9-21(27,15(12)16(11)26)23(28,19(22)24)18(30-4)17(20)22/h11-19,25-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.55 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163190584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).