2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde

C38H60N2O6 — CID 88894893

IUPAC2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde
SMILESC[C@@H]1CC(CNCC=O)OC2[C@H]1C1(C)CCC34CC35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C38H60N2O6/c1-23-18-25(20-39-14-16-41)45-32-31(23)35(4)12-13-38-22-37(38)11-10-28(34(2,3)26(37)8-9-27(38)36(35,5)33(32)43)46-30-21-40(15-17-44-30)29(42)19-24-6-7-24/h16,23-28,30-33,39,43H,6-15,17-22H2,1-5H3/t23-,25?,26+,27?,28?,30+,31+,32?,33+,35?,36-,37?,38?/m1/s1
InChIKeyUYUFYHVTHXBZFQ-BZZLUQCGSA-N
MW640.91 g/mol
LogP4.96
Rot. Bonds8

About 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde

2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde (PubChem CID 88894893) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde
PubChem CID88894893
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde
SMILESC[C@@H]1CC(CNCC=O)OC2[C@H]1C1(C)CCC34CC35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C38H60N2O6/c1-23-18-25(20-39-14-16-41)45-32-31(23)35(4)12-13-38-22-37(38)11-10-28(34(2,3)26(37)8-9-27(38)36(35,5)33(32)43)46-30-21-40(15-17-44-30)29(42)19-24-6-7-24/h16,23-28,30-33,39,43H,6-15,17-22H2,1-5H3/t23-,25?,26+,27?,28?,30+,31+,32?,33+,35?,36-,37?,38?/m1/s1
InChIKeyUYUFYHVTHXBZFQ-BZZLUQCGSA-N
XLogP4.96
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.91
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde?
The IUPAC name of 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde (CID 88894893) is 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde.
What is the SMILES notation for 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde?
The canonical SMILES for 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde is C[C@@H]1CC(CNCC=O)OC2[C@H]1C1(C)CCC34CC35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde?
The InChIKey is UYUFYHVTHXBZFQ-BZZLUQCGSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-23-18-25(20-39-14-16-41)45-32-31(23)35(4)12-13-38-22-37(38)11-10-28(34(2,3)26(37)8-9-27(38)36(35,5)33(32)43)46-30-21-40(15-17-44-30)29(42)19-24-6-7-24/h16,23-28,30-33,39,43H,6-15,17-22H2,1-5H3/t23-,25?,26+,27?,28?,30+,31+,32?,33+,35?,36-,37?,38?/m1/s1.
What are the key properties of 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde?
2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde has a molecular weight of 640.91 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde is sourced from PubChem (CID 88894893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).