(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol

C24H37NO7 — CID 162851118

IUPAC(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILESCCN1[C@@H]2O[C@H]3CC[C@]2(COC)[C@H]2[C@@H](OC)[C@@]4(O)[C@@H]1[C@@]32[C@H]1C[C@@H]2[C@H](O)[C@H]1[C@@]4(O)C[C@H]2OC
InChIInChI=1S/C24H37NO7/c1-5-25-19-23-12-8-11-13(30-3)9-22(27,15(12)16(11)26)24(19,28)18(31-4)17(23)21(10-29-2)7-6-14(23)32-20(21)25/h11-20,26-28H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16-,17+,18+,19-,20+,21-,22-,23-,24+/m0/s1
InChIKeyNUULWSXOCUBEST-HQGUDBRBSA-N
MW451.56 g/mol
LogP-0.02
Rot. Bonds5

About (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol

(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol (PubChem CID 162851118) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol.

Molecular Properties

Compound Name(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
PubChem CID162851118
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Name(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILESCCN1[C@@H]2O[C@H]3CC[C@]2(COC)[C@H]2[C@@H](OC)[C@@]4(O)[C@@H]1[C@@]32[C@H]1C[C@@H]2[C@H](O)[C@H]1[C@@]4(O)C[C@H]2OC
InChIInChI=1S/C24H37NO7/c1-5-25-19-23-12-8-11-13(30-3)9-22(27,15(12)16(11)26)24(19,28)18(31-4)17(23)21(10-29-2)7-6-14(23)32-20(21)25/h11-20,26-28H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16-,17+,18+,19-,20+,21-,22-,23-,24+/m0/s1
InChIKeyNUULWSXOCUBEST-HQGUDBRBSA-N
XLogP-0.02
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol?
The IUPAC name of (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol (CID 162851118) is (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol.
What is the SMILES notation for (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol?
The canonical SMILES for (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol is CCN1[C@@H]2O[C@H]3CC[C@]2(COC)[C@H]2[C@@H](OC)[C@@]4(O)[C@@H]1[C@@]32[C@H]1C[C@@H]2[C@H](O)[C@H]1[C@@]4(O)C[C@H]2OC.
What is the InChIKey of (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol?
The InChIKey is NUULWSXOCUBEST-HQGUDBRBSA-N. The full InChI is InChI=1S/C24H37NO7/c1-5-25-19-23-12-8-11-13(30-3)9-22(27,15(12)16(11)26)24(19,28)18(31-4)17(23)21(10-29-2)7-6-14(23)32-20(21)25/h11-20,26-28H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16-,17+,18+,19-,20+,21-,22-,23-,24+/m0/s1.
What are the key properties of (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol?
(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol has a molecular weight of 451.56 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol is sourced from PubChem (CID 162851118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).