(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

C18H27NO7 — CID 101289797

IUPAC(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESCC1C(C)C(O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1(C)O)[C@@H]23
InChIInChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10?,11?,13-,14-,17?,18?/m1/s1
InChIKeyKFGFNKWTWZSZML-FEKXFEPJSA-N
MW369.41 g/mol
LogP-0.78
Rot. Bonds1

About (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (PubChem CID 101289797) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.

Molecular Properties

Compound Name(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID101289797
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESCC1C(C)C(O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1(C)O)[C@@H]23
InChIInChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10?,11?,13-,14-,17?,18?/m1/s1
InChIKeyKFGFNKWTWZSZML-FEKXFEPJSA-N
XLogP-0.78
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The IUPAC name of (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (CID 101289797) is (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.
What is the SMILES notation for (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The canonical SMILES for (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is CC1C(C)C(O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1(C)O)[C@@H]23.
What is the InChIKey of (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The InChIKey is KFGFNKWTWZSZML-FEKXFEPJSA-N. The full InChI is InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10?,11?,13-,14-,17?,18?/m1/s1.
What are the key properties of (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione has a molecular weight of 369.41 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is sourced from PubChem (CID 101289797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).