(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide

C40H68N2O6 — CID 89436055

IUPAC(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)C(=O)N(C)C)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O
InChIInChI=1S/C40H68N2O6/c1-11-45-34(37(6,7)44)29-20-24(2)33-28(47-29)21-27-26-12-13-30-36(4,5)31(14-15-40(30)23-39(26,40)17-16-38(27,33)8)48-32-22-42(18-19-46-32)25(3)35(43)41(9)10/h24-34,44H,11-23H2,1-10H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,38+,39?,40-/m1/s1
InChIKeyRWLHHHUIKXCXIF-HQONLIRKSA-N
MW672.99 g/mol
LogP6.14
Rot. Bonds8

About (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide

(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide (PubChem CID 89436055) has the molecular formula C40H68N2O6 and a molecular weight of 672.99 g/mol. Its IUPAC name is (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide
PubChem CID89436055
Molecular FormulaC40H68N2O6
Molecular Weight672.99 g/mol
Exact Mass672.51
IUPAC Name(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)C(=O)N(C)C)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O
InChIInChI=1S/C40H68N2O6/c1-11-45-34(37(6,7)44)29-20-24(2)33-28(47-29)21-27-26-12-13-30-36(4,5)31(14-15-40(30)23-39(26,40)17-16-38(27,33)8)48-32-22-42(18-19-46-32)25(3)35(43)41(9)10/h24-34,44H,11-23H2,1-10H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,38+,39?,40-/m1/s1
InChIKeyRWLHHHUIKXCXIF-HQONLIRKSA-N
XLogP6.14
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide (CID 89436055) is (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide is CCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)C(=O)N(C)C)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O.
What is the InChIKey of (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide?
The InChIKey is RWLHHHUIKXCXIF-HQONLIRKSA-N. The full InChI is InChI=1S/C40H68N2O6/c1-11-45-34(37(6,7)44)29-20-24(2)33-28(47-29)21-27-26-12-13-30-36(4,5)31(14-15-40(30)23-39(26,40)17-16-38(27,33)8)48-32-22-42(18-19-46-32)25(3)35(43)41(9)10/h24-34,44H,11-23H2,1-10H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,38+,39?,40-/m1/s1.
What are the key properties of (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide?
(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide has a molecular weight of 672.99 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 89436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).