[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

C72H103ClN2O16 — CID 158272666

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (PubChem CID 158272666) has the molecular formula C72H103ClN2O16 and a molecular weight of 1288.07 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• PubChem CID: 158272666
• Molecular Formula: C72H103ClN2O16
• Molecular Weight: 1288.07 g/mol
• Exact Mass: 1286.70
• IUPAC Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• SMILES: CO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](CO)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.CO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](COC(=O)Oc6ccc([N+](=O)[O-])cc6)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C36H51NO8.C29H48O4.C7H4ClNO4/c1-21-18-24(19-43-31(38)45-23-10-8-22(9-11-23)37(39)40)44-29-28(21)33(4)16-17-36-20-35(36)15-14-27(41-6)32(2,3)25(35)12-13-26(36)34(33,5)30(29)42-7;1-17-14-18(15-30)33-23-22(17)26(4)12-13-29-16-28(29)11-10-21(31-6)25(2,3)19(28)8-9-20(29)27(26,5)24(23)32-7;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h8-11,21,24-30H,12-20H2,1-7H3;17-24,30H,8-16H2,1-7H3;1-4H/t21-,24-,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+;17-,18-,19+,20+,21+,22+,23+,24+,26-,27-,28-,29+;/m11./s1
• InChIKey: GJFRHAJVLPBVJF-JUMAFKBZSA-N
• XLogP: 15.39
• TPSA: 223.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.07
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (CID 158272666) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is CO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](CO)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.CO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](COC(=O)Oc6ccc([N+](=O)[O-])cc6)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The InChIKey is GJFRHAJVLPBVJF-JUMAFKBZSA-N. The full InChI is InChI=1S/C36H51NO8.C29H48O4.C7H4ClNO4/c1-21-18-24(19-43-31(38)45-23-10-8-22(9-11-23)37(39)40)44-29-28(21)33(4)16-17-36-20-35(36)15-14-27(41-6)32(2,3)25(35)12-13-26(36)34(33,5)30(29)42-7;1-17-14-18(15-30)33-23-22(17)26(4)12-13-29-16-28(29)11-10-21(31-6)25(2,3)19(28)8-9-20(29)27(26,5)24(23)32-7;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h8-11,21,24-30H,12-20H2,1-7H3;17-24,30H,8-16H2,1-7H3;1-4H/t21-,24-,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+;17-,18-,19+,20+,21+,22+,23+,24+,26-,27-,28-,29+;/m11./s1.

What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1288.07 g/mol, XLogP of 15.39, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158272666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).