[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C42H69NO6 — CID 144550846

IUPAC[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC6CN(CC7CCCCC7)CCO6)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O
InChIInChI=1S/C42H69NO6/c1-26-41-20-19-40(7)30-13-15-32(37(39(5,6)45)47-27(2)44)48-33(30)23-31(40)29(41)14-16-34-38(3,4)35(17-18-42(26,34)41)49-36-25-43(21-22-46-36)24-28-11-9-8-10-12-28/h26,28-37,45H,8-25H2,1-7H3/t26-,29?,30?,31?,32?,33?,34?,35-,36?,37-,40+,41-,42?/m0/s1
InChIKeyQUNMVYCSJGTTHB-QBGSXZGSSA-N
MW684.01 g/mol
LogP7.77
Rot. Bonds7

About [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 144550846) has the molecular formula C42H69NO6 and a molecular weight of 684.01 g/mol. Its IUPAC name is [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID144550846
Molecular FormulaC42H69NO6
Molecular Weight684.01 g/mol
Exact Mass683.51
IUPAC Name[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC6CN(CC7CCCCC7)CCO6)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O
InChIInChI=1S/C42H69NO6/c1-26-41-20-19-40(7)30-13-15-32(37(39(5,6)45)47-27(2)44)48-33(30)23-31(40)29(41)14-16-34-38(3,4)35(17-18-42(26,34)41)49-36-25-43(21-22-46-36)24-28-11-9-8-10-12-28/h26,28-37,45H,8-25H2,1-7H3/t26-,29?,30?,31?,32?,33?,34?,35-,36?,37-,40+,41-,42?/m0/s1
InChIKeyQUNMVYCSJGTTHB-QBGSXZGSSA-N
XLogP7.77
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.01
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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 [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 144550846) is [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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 [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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 [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H](C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC6CN(CC7CCCCC7)CCO6)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O.
What is the InChIKey of [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is QUNMVYCSJGTTHB-QBGSXZGSSA-N. The full InChI is InChI=1S/C42H69NO6/c1-26-41-20-19-40(7)30-13-15-32(37(39(5,6)45)47-27(2)44)48-33(30)23-31(40)29(41)14-16-34-38(3,4)35(17-18-42(26,34)41)49-36-25-43(21-22-46-36)24-28-11-9-8-10-12-28/h26,28-37,45H,8-25H2,1-7H3/t26-,29?,30?,31?,32?,33?,34?,35-,36?,37-,40+,41-,42?/m0/s1.
What are the key properties of [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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 684.01 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-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 144550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).