(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

C25H41NO8 — CID 177476318

IUPAC(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
SMILESCCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6C(OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)(O[C@@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C25H41NO8/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,34-21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18?,19-,20+,21-,22+,23-,24+,25?/m1/s1
InChIKeyAUPVLOMKVOBXLB-CSHFYPAVSA-N
MW483.60 g/mol
LogP0.20
Rot. Bonds6

About (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

(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 (PubChem CID 177476318) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177476318
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Name(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
SMILESCCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6C(OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)(O[C@@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C25H41NO8/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,34-21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18?,19-,20+,21-,22+,23-,24+,25?/m1/s1
InChIKeyAUPVLOMKVOBXLB-CSHFYPAVSA-N
XLogP0.20
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
(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,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
(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
14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane
CID 14059164
[(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
CID 98864999
[(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
CID 138398618
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6C(OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)(O[C@@H]13)[C@@H](OC)[C@H]24.
What is the InChIKey of (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?
The InChIKey is AUPVLOMKVOBXLB-CSHFYPAVSA-N. The full InChI is InChI=1S/C25H41NO8/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,34-21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18?,19-,20+,21-,22+,23-,24+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.60 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177476318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).