azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

C82H124ClN5O15 — CID 157268011

IUPACazetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45C[C@@]35CC[C@]21C.CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CCC45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C38H60N2O6.C34H53NO5.C7H4ClNO4.C3H7N/c1-22(2)29(46-33(43)40-18-9-19-40)24-20-23(3)28-30(44-24)31(41)36(7)26-11-10-25-34(4,5)27(45-32(42)39-16-8-17-39)12-13-37(25)21-38(26,37)15-14-35(28,36)6;1-19(2)26(40-29(38)35-15-8-16-35)21-17-20(3)25-27(39-21)28(37)32(7)23-10-9-22-30(4,5)24(36)11-12-33(22)18-34(23,33)14-13-31(25,32)6;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h22-31,41H,8-21H2,1-7H3;20-28,36-37H,1,8-18H2,2-7H3;1-4H;4H,1-3H2/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37?,38+;20-,21-,22+,23+,24+,25+,26-,27+,28+,31-,32-,33?,34+;;/m11../s1
InChIKeyAYFDZHMPECAHQG-XZSZEBTHSA-N
MW1455.37 g/mol
LogP15.14
Rot. Bonds9

About azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (PubChem CID 157268011) has the molecular formula C82H124ClN5O15 and a molecular weight of 1455.37 g/mol. Its IUPAC name is azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Nameazetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
PubChem CID157268011
Molecular FormulaC82H124ClN5O15
Molecular Weight1455.37 g/mol
Exact Mass1453.88
IUPAC Nameazetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45C[C@@]35CC[C@]21C.CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CCC45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C38H60N2O6.C34H53NO5.C7H4ClNO4.C3H7N/c1-22(2)29(46-33(43)40-18-9-19-40)24-20-23(3)28-30(44-24)31(41)36(7)26-11-10-25-34(4,5)27(45-32(42)39-16-8-17-39)12-13-37(25)21-38(26,37)15-14-35(28,36)6;1-19(2)26(40-29(38)35-15-8-16-35)21-17-20(3)25-27(39-21)28(37)32(7)23-10-9-22-30(4,5)24(36)11-12-33(22)18-34(23,33)14-13-31(25,32)6;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h22-31,41H,8-21H2,1-7H3;20-28,36-37H,1,8-18H2,2-7H3;1-4H;4H,1-3H2/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37?,38+;20-,21-,22+,23+,24+,25+,26-,27+,28+,31-,32-,33?,34+;;/m11../s1
InChIKeyAYFDZHMPECAHQG-XZSZEBTHSA-N
XLogP15.14
TPSA249.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.37
LogP ≤ 515.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The IUPAC name of azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (CID 157268011) is azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is C1CNC1.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45C[C@@]35CC[C@]21C.CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CCC45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The InChIKey is AYFDZHMPECAHQG-XZSZEBTHSA-N. The full InChI is InChI=1S/C38H60N2O6.C34H53NO5.C7H4ClNO4.C3H7N/c1-22(2)29(46-33(43)40-18-9-19-40)24-20-23(3)28-30(44-24)31(41)36(7)26-11-10-25-34(4,5)27(45-32(42)39-16-8-17-39)12-13-37(25)21-38(26,37)15-14-35(28,36)6;1-19(2)26(40-29(38)35-15-8-16-35)21-17-20(3)25-27(39-21)28(37)32(7)23-10-9-22-30(4,5)24(36)11-12-33(22)18-34(23,33)14-13-31(25,32)6;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h22-31,41H,8-21H2,1-7H3;20-28,36-37H,1,8-18H2,2-7H3;1-4H;4H,1-3H2/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37?,38+;20-,21-,22+,23+,24+,25+,26-,27+,28+,31-,32-,33?,34+;;/m11../s1.
What are the key properties of azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1455.37 g/mol, XLogP of 15.14, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 157268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).