13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione

C22H21NO6 — CID 135482352

IUPAC13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione
SMILESCC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc3c4n(c2c13)C(C(C)O)CC4
InChIInChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24-25H,4-5,7H2,1-2H3
InChIKeyRFPNTYZLCMIIPW-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.27
Rot. Bonds1

About 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione

13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione (PubChem CID 135482352) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione.

Molecular Properties

Compound Name13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione
PubChem CID135482352
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione
SMILESCC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc3c4n(c2c13)C(C(C)O)CC4
InChIInChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24-25H,4-5,7H2,1-2H3
InChIKeyRFPNTYZLCMIIPW-UHFFFAOYSA-N
XLogP2.27
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione?
The IUPAC name of 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione (CID 135482352) is 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione.
What is the SMILES notation for 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione?
The canonical SMILES for 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione is CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc3c4n(c2c13)C(C(C)O)CC4.
What is the InChIKey of 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione?
The InChIKey is RFPNTYZLCMIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24-25H,4-5,7H2,1-2H3.
What are the key properties of 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione?
13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione has a molecular weight of 395.41 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione is sourced from PubChem (CID 135482352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).