(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol

C23H37NO7 — CID 177423101

IUPAC(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]2C[C@](O)([C@@H]13)[C@@]1(O)C[C@H](O)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O
InChIInChI=1S/C23H37NO7/c1-4-24-10-19(11-30-2)6-5-16(31-3)22-14-7-12-13(25)8-21(28,23(14,29)17(12)26)20(27,18(22)24)9-15(19)22/h12-18,25-29H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeySXROXQDCXSEROZ-OWZCFRHFSA-N
MW439.55 g/mol
LogP-0.89
Rot. Bonds4

About (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol

(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol (PubChem CID 177423101) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol
PubChem CID177423101
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]2C[C@](O)([C@@H]13)[C@@]1(O)C[C@H](O)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O
InChIInChI=1S/C23H37NO7/c1-4-24-10-19(11-30-2)6-5-16(31-3)22-14-7-12-13(25)8-21(28,23(14,29)17(12)26)20(27,18(22)24)9-15(19)22/h12-18,25-29H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeySXROXQDCXSEROZ-OWZCFRHFSA-N
XLogP-0.89
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol with MolForge

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Related Compounds

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-triol
CID 162990182
(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
(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
11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,8,16,18-pentol
CID 162823049
14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
CID 162950182
(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,3S,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
CID 156594501
[(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
(3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol
CID 146166589
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
(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
[(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162973376

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol?
The IUPAC name of (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol (CID 177423101) is (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol.
What is the SMILES notation for (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol?
The canonical SMILES for (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol is CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]2C[C@](O)([C@@H]13)[C@@]1(O)C[C@H](O)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O.
What is the InChIKey of (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol?
The InChIKey is SXROXQDCXSEROZ-OWZCFRHFSA-N. The full InChI is InChI=1S/C23H37NO7/c1-4-24-10-19(11-30-2)6-5-16(31-3)22-14-7-12-13(25)8-21(28,23(14,29)17(12)26)20(27,18(22)24)9-15(19)22/h12-18,25-29H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol?
(1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol has a molecular weight of 439.55 g/mol, XLogP of -0.89, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,6,8,9-pentol is sourced from PubChem (CID 177423101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).