(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C25H35N3O6 — CID 122165061

IUPAC(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C25H35N3O6/c29-21-6-5-18-9-14-33-22-4-2-1-3-19(22)25(31)28-11-10-27(17-7-12-32-13-8-17)16-20(28)24(30)26-15-23(21)34-18/h1-4,17-18,20-21,23,29H,5-16H2,(H,26,30)/t18-,20-,21-,23+/m0/s1
InChIKeyDHJUCNOFAGTERD-XHRGMSINSA-N
MW473.57 g/mol
LogP0.80
Rot. Bonds1

About (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165061) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

Molecular Properties

Compound Name(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165061
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C25H35N3O6/c29-21-6-5-18-9-14-33-22-4-2-1-3-19(22)25(31)28-11-10-27(17-7-12-32-13-8-17)16-20(28)24(30)26-15-23(21)34-18/h1-4,17-18,20-21,23,29H,5-16H2,(H,26,30)/t18-,20-,21-,23+/m0/s1
InChIKeyDHJUCNOFAGTERD-XHRGMSINSA-N
XLogP0.80
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The IUPAC name of (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165061) is (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.
What is the SMILES notation for (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The canonical SMILES for (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)CC[C@@H]2O.
What is the InChIKey of (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The InChIKey is DHJUCNOFAGTERD-XHRGMSINSA-N. The full InChI is InChI=1S/C25H35N3O6/c29-21-6-5-18-9-14-33-22-4-2-1-3-19(22)25(31)28-11-10-27(17-7-12-32-13-8-17)16-20(28)24(30)26-15-23(21)34-18/h1-4,17-18,20-21,23,29H,5-16H2,(H,26,30)/t18-,20-,21-,23+/m0/s1.
What are the key properties of (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione has a molecular weight of 473.57 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is sourced from PubChem (CID 122165061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).