(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

C22H34N4O7 — CID 146320818

IUPAC(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
SMILESC[C@H]1C[C@H]2C(=O)O[C@@H](C)CC(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C22H34N4O7/c1-11-6-17-22(32)33-12(2)7-18(28)25-10-15(27)8-16(25)21(31)24(5)14(4)19(29)23-13(3)20(30)26(17)9-11/h11-17,27H,6-10H2,1-5H3,(H,23,29)/t11-,12-,13-,14-,15+,16-,17-/m0/s1
InChIKeyFBZMSJKAUOFHIG-XAMOXFFSSA-N
MW466.54 g/mol
LogP-1.13
Rot. Bonds

About (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (PubChem CID 146320818) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.

Molecular Properties

Compound Name(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
PubChem CID146320818
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
SMILESC[C@H]1C[C@H]2C(=O)O[C@@H](C)CC(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C22H34N4O7/c1-11-6-17-22(32)33-12(2)7-18(28)25-10-15(27)8-16(25)21(31)24(5)14(4)19(29)23-13(3)20(30)26(17)9-11/h11-17,27H,6-10H2,1-5H3,(H,23,29)/t11-,12-,13-,14-,15+,16-,17-/m0/s1
InChIKeyFBZMSJKAUOFHIG-XAMOXFFSSA-N
XLogP-1.13
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The IUPAC name of (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (CID 146320818) is (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.
What is the SMILES notation for (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The canonical SMILES for (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is C[C@H]1C[C@H]2C(=O)O[C@@H](C)CC(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The InChIKey is FBZMSJKAUOFHIG-XAMOXFFSSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-11-6-17-22(32)33-12(2)7-18(28)25-10-15(27)8-16(25)21(31)24(5)14(4)19(29)23-13(3)20(30)26(17)9-11/h11-17,27H,6-10H2,1-5H3,(H,23,29)/t11-,12-,13-,14-,15+,16-,17-/m0/s1.
What are the key properties of (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone has a molecular weight of 466.54 g/mol, XLogP of -1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is sourced from PubChem (CID 146320818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).