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

C23H35NO7 — CID 11503030

IUPAC(1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILESCCN1C2O[C@H]3CC[C@]2(CO)[C@H]2[C@H](OC)[C@]4(O)C1[C@@]32[C@@H]1C[C@H]2C(O)C1[C@]4(O)C[C@@H]2OC
InChIInChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11-,12+,13+,14?,15?,16-,17+,18?,19?,20+,21-,22+,23+/m1/s1
InChIKeyGMIJIHKENVWFFK-SMNZEWKBSA-N
MW437.53 g/mol
LogP-0.67
Rot. Bonds4

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

(1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol (PubChem CID 11503030) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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(1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
PubChem CID11503030
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name(1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILESCCN1C2O[C@H]3CC[C@]2(CO)[C@H]2[C@H](OC)[C@]4(O)C1[C@@]32[C@@H]1C[C@H]2C(O)C1[C@]4(O)C[C@@H]2OC
InChIInChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11-,12+,13+,14?,15?,16-,17+,18?,19?,20+,21-,22+,23+/m1/s1
InChIKeyGMIJIHKENVWFFK-SMNZEWKBSA-N
XLogP-0.67
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol (CID 11503030) is (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol is CCN1C2O[C@H]3CC[C@]2(CO)[C@H]2[C@H](OC)[C@]4(O)C1[C@@]32[C@@H]1C[C@H]2C(O)C1[C@]4(O)C[C@@H]2OC.
What is the InChIKey of (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 GMIJIHKENVWFFK-SMNZEWKBSA-N. The full InChI is InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11-,12+,13+,14?,15?,16-,17+,18?,19?,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol?
(1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 437.53 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,11S,12S,13R,14R,16S,17S,18S)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 11503030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).