(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol

C21H24N2O4 — CID 132576286

IUPAC(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol
SMILESO[C@H]1[C@H]2CN3CCC[C@]45CC[C@@]6(Nc7c(ccc8c7OCO8)[C@@]26[C@@H]34)[C@@]1(O)C5
InChIInChI=1S/C21H24N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,16-17,22,24-25H,1,4-10H2/t12-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyKQPLGQYNNOTALI-AGDNNBLOSA-N
MW368.43 g/mol
LogP1.20
Rot. Bonds

About (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol

(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol (PubChem CID 132576286) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol.

Molecular Properties

Compound Name(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol
PubChem CID132576286
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol
SMILESO[C@H]1[C@H]2CN3CCC[C@]45CC[C@@]6(Nc7c(ccc8c7OCO8)[C@@]26[C@@H]34)[C@@]1(O)C5
InChIInChI=1S/C21H24N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,16-17,22,24-25H,1,4-10H2/t12-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyKQPLGQYNNOTALI-AGDNNBLOSA-N
XLogP1.20
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol?
The IUPAC name of (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol (CID 132576286) is (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol.
What is the SMILES notation for (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol?
The canonical SMILES for (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol is O[C@H]1[C@H]2CN3CCC[C@]45CC[C@@]6(Nc7c(ccc8c7OCO8)[C@@]26[C@@H]34)[C@@]1(O)C5.
What is the InChIKey of (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol?
The InChIKey is KQPLGQYNNOTALI-AGDNNBLOSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,16-17,22,24-25H,1,4-10H2/t12-,16+,17+,18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol?
(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol has a molecular weight of 368.43 g/mol, XLogP of 1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol is sourced from PubChem (CID 132576286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).