(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

C18H27NO7 — CID 91746996

IUPAC(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
SMILESCC(C)[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)([C@@H](C)O)[C@H]1O)[C@H]23
InChIInChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13+,14-,15+,18-/m1/s1
InChIKeyJGQRXNDIMGIXDT-SXJGSTQQSA-N
MW369.41 g/mol
LogP-0.79
Rot. Bonds2

About (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione (PubChem CID 91746996) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione.

Molecular Properties

Compound Name(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
PubChem CID91746996
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
SMILESCC(C)[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)([C@@H](C)O)[C@H]1O)[C@H]23
InChIInChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13+,14-,15+,18-/m1/s1
InChIKeyJGQRXNDIMGIXDT-SXJGSTQQSA-N
XLogP-0.79
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione?
The IUPAC name of (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione (CID 91746996) is (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione.
What is the SMILES notation for (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione?
The canonical SMILES for (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione is CC(C)[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)([C@@H](C)O)[C@H]1O)[C@H]23.
What is the InChIKey of (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione?
The InChIKey is JGQRXNDIMGIXDT-SXJGSTQQSA-N. The full InChI is InChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13+,14-,15+,18-/m1/s1.
What are the key properties of (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione?
(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione has a molecular weight of 369.41 g/mol, XLogP of -0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione is sourced from PubChem (CID 91746996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).