[(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

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]methyl (4-nitrophenyl) carbonate

[(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 (PubChem CID 58468733) has the molecular formula C36H51NO8 and a molecular weight of 625.80 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]methyl (4-nitrophenyl) carbonate.

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]methyl (4-nitrophenyl) carbonate
PubChem CID	58468733
Molecular Formula	C36H51NO8
Molecular Weight	625.80 g/mol
Exact Mass	625.36
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]methyl (4-nitrophenyl) carbonate
SMILES	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
InChI	InChI=1S/C36H51NO8/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/h8-11,21,24-30H,12-20H2,1-7H3/t21-,24-,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+/m1/s1
InChIKey	YNCJCPRGCRTEGI-QPATUGFOSA-N
XLogP	7.59
TPSA	106.36 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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]methyl (4-nitrophenyl) carbonate?

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]methyl (4-nitrophenyl) carbonate (CID 58468733) 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]methyl (4-nitrophenyl) carbonate.

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]methyl (4-nitrophenyl) carbonate?

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]methyl (4-nitrophenyl) carbonate is 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.

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]methyl (4-nitrophenyl) carbonate?

The InChIKey is YNCJCPRGCRTEGI-QPATUGFOSA-N. The full InChI is InChI=1S/C36H51NO8/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/h8-11,21,24-30H,12-20H2,1-7H3/t21-,24-,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+/m1/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]methyl (4-nitrophenyl) carbonate?

[(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 has a molecular weight of 625.80 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 58468733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).