(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid

C41H64N2O7 — CID 71289537

IUPAC(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC(CN2CCC[C@@H]2C(=O)O)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C41H64N2O7/c1-24-19-26(21-42-16-6-7-27(42)36(46)47)49-34-33(24)38(4)14-15-41-23-40(41)13-12-30(37(2,3)28(40)10-11-29(41)39(38,5)35(34)45)50-32-22-43(17-18-48-32)31(44)20-25-8-9-25/h24-30,32-35,45H,6-23H2,1-5H3,(H,46,47)/t24-,26?,27-,28+,29?,30+,32+,33+,34?,35+,38-,39-,40-,41?/m1/s1
InChIKeySXCFKYUISZMBKH-MBKPTCINSA-N
MW696.97 g/mol
LogP5.72
Rot. Bonds7

About (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 71289537) has the molecular formula C41H64N2O7 and a molecular weight of 696.97 g/mol. Its IUPAC name is (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid
PubChem CID71289537
Molecular FormulaC41H64N2O7
Molecular Weight696.97 g/mol
Exact Mass696.47
IUPAC Name(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC(CN2CCC[C@@H]2C(=O)O)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C41H64N2O7/c1-24-19-26(21-42-16-6-7-27(42)36(46)47)49-34-33(24)38(4)14-15-41-23-40(41)13-12-30(37(2,3)28(40)10-11-29(41)39(38,5)35(34)45)50-32-22-43(17-18-48-32)31(44)20-25-8-9-25/h24-30,32-35,45H,6-23H2,1-5H3,(H,46,47)/t24-,26?,27-,28+,29?,30+,32+,33+,34?,35+,38-,39-,40-,41?/m1/s1
InChIKeySXCFKYUISZMBKH-MBKPTCINSA-N
XLogP5.72
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.97
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid (CID 71289537) is (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CC(CN2CCC[C@@H]2C(=O)O)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](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 (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SXCFKYUISZMBKH-MBKPTCINSA-N. The full InChI is InChI=1S/C41H64N2O7/c1-24-19-26(21-42-16-6-7-27(42)36(46)47)49-34-33(24)38(4)14-15-41-23-40(41)13-12-30(37(2,3)28(40)10-11-29(41)39(38,5)35(34)45)50-32-22-43(17-18-48-32)31(44)20-25-8-9-25/h24-30,32-35,45H,6-23H2,1-5H3,(H,46,47)/t24-,26?,27-,28+,29?,30+,32+,33+,34?,35+,38-,39-,40-,41?/m1/s1.
What are the key properties of (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 696.97 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71289537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).