(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol

C24H39NO8 — CID 163092008

IUPAC(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol
SMILESCCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC
InChIInChI=1S/C24H39NO8/c1-5-25-10-20(11-26)7-6-14(27)23-17(20)18(33-4)24(30,19(23)25)22(29)9-13(31-2)12-8-21(23,28)16(22)15(12)32-3/h12-19,26-30H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24+/m1/s1
InChIKeyPZXMPFHLRJDPFF-OACALLPGSA-N
MW469.58 g/mol
LogP-1.27
Rot. Bonds5

About (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol

(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol (PubChem CID 163092008) has the molecular formula C24H39NO8 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol
PubChem CID163092008
Molecular FormulaC24H39NO8
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol
SMILESCCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC
InChIInChI=1S/C24H39NO8/c1-5-25-10-20(11-26)7-6-14(27)23-17(20)18(33-4)24(30,19(23)25)22(29)9-13(31-2)12-8-21(23,28)16(22)15(12)32-3/h12-19,26-30H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24+/m1/s1
InChIKeyPZXMPFHLRJDPFF-OACALLPGSA-N
XLogP-1.27
TPSA132.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol with MolForge

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Related Compounds

(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol
CID 42619757
(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
(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
CID 134714906
(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
(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,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
(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,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,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162950956
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol?
The IUPAC name of (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol (CID 163092008) is (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol.
What is the SMILES notation for (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol?
The canonical SMILES for (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol is CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC.
What is the InChIKey of (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol?
The InChIKey is PZXMPFHLRJDPFF-OACALLPGSA-N. The full InChI is InChI=1S/C24H39NO8/c1-5-25-10-20(11-26)7-6-14(27)23-17(20)18(33-4)24(30,19(23)25)22(29)9-13(31-2)12-8-21(23,28)16(22)15(12)32-3/h12-19,26-30H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol?
(1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol has a molecular weight of 469.58 g/mol, XLogP of -1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R,6S,8R,9R,10S,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-2,8,9,16-tetrol is sourced from PubChem (CID 163092008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).