[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

About [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 144550555) has the molecular formula C35H55IN2O7 and a molecular weight of 742.74 g/mol. Its IUPAC name is [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name	[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID	144550555
Molecular Formula	C35H55IN2O7
Molecular Weight	742.74 g/mol
Exact Mass	742.31
IUPAC Name	[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILES	CC(=O)OC(C1C[C@@H](C)[C@H]2C(O1)C(=O)[C@@]1(N)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(I)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChI	InChI=1S/C35H55IN2O7/c1-19-16-21(29(31(5,6)41)43-20(2)39)44-27-26(19)32(7)12-13-34-18-33(34)11-10-24(45-25-17-38(36)14-15-42-25)30(3,4)22(33)8-9-23(34)35(32,37)28(27)40/h19,21-27,29,41H,8-18,37H2,1-7H3/t19-,21?,22+,23?,24?,25+,26+,27?,29?,32?,33?,34?,35+/m1/s1
InChIKey	OVQDMZBDODULTH-IMNGRGECSA-N
XLogP	4.80
TPSA	120.55 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 144550555) is [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1C[C@@H](C)[C@H]2C(O1)C(=O)[C@@]1(N)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(I)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is OVQDMZBDODULTH-IMNGRGECSA-N. The full InChI is InChI=1S/C35H55IN2O7/c1-19-16-21(29(31(5,6)41)43-20(2)39)44-27-26(19)32(7)12-13-34-18-33(34)11-10-24(45-25-17-38(36)14-15-42-25)30(3,4)22(33)8-9-23(34)35(32,37)28(27)40/h19,21-27,29,41H,8-18,37H2,1-7H3/t19-,21?,22+,23?,24?,25+,26+,27?,29?,32?,33?,34?,35+/m1/s1.

What are the key properties of [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 742.74 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 144550555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).