2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile

C37H56N2O5 — CID 163889263

IUPAC2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile
SMILESC[C@@H]1CC(CC#N)OC2[C@H]1[C@@]1(C)CCC34CC35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H56N2O5/c1-22-18-24(11-15-38)43-31-30(22)34(4)13-14-37-21-36(37)12-10-27(33(2,3)25(36)8-9-26(37)35(34,5)32(31)41)44-29-20-39(16-17-42-29)28(40)19-23-6-7-23/h22-27,29-32,41H,6-14,16-21H2,1-5H3/t22-,24?,25+,26?,27+,29+,30+,31?,32+,34-,35-,36?,37?/m1/s1
InChIKeyQADPRWUQPMXRLB-JPLVDISTSA-N
MW608.86 g/mol
LogP6.08
Rot. Bonds5

About 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile

2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile (PubChem CID 163889263) has the molecular formula C37H56N2O5 and a molecular weight of 608.86 g/mol. Its IUPAC name is 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile.

Molecular Properties

Compound Name2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile
PubChem CID163889263
Molecular FormulaC37H56N2O5
Molecular Weight608.86 g/mol
Exact Mass608.42
IUPAC Name2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile
SMILESC[C@@H]1CC(CC#N)OC2[C@H]1[C@@]1(C)CCC34CC35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H56N2O5/c1-22-18-24(11-15-38)43-31-30(22)34(4)13-14-37-21-36(37)12-10-27(33(2,3)25(36)8-9-26(37)35(34,5)32(31)41)44-29-20-39(16-17-42-29)28(40)19-23-6-7-23/h22-27,29-32,41H,6-14,16-21H2,1-5H3/t22-,24?,25+,26?,27+,29+,30+,31?,32+,34-,35-,36?,37?/m1/s1
InChIKeyQADPRWUQPMXRLB-JPLVDISTSA-N
XLogP6.08
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile with MolForge

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Related Compounds

2-cyclopropyl-1-[(2S)-2-[[(4R,5R,6R,8R,10S,11R,12S,13R,18S,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
CID 89435988
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
CID 71287455
2-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-18-[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]acetic acid
CID 71287459
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
[(1S,4R,5R,6R,11R,12S,16R,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 methyl carbonate
CID 123799095
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,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 N,N-dimethylcarbamate
CID 58468713
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,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 N-methylcarbamate
CID 58469010
N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide
CID 58469495
N-[[(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]methyl]-N-(2-oxoethyl)acetamide
CID 88894908
2-[acetyl-[[18-[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]amino]-2-methylpropanoic acid
CID 76795588
(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
[(2R)-1-[[(1S,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]methylamino]-2-hydroxypropyl] formate
CID 58470024

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile?
The IUPAC name of 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile (CID 163889263) is 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile.
What is the SMILES notation for 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile?
The canonical SMILES for 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile is C[C@@H]1CC(CC#N)OC2[C@H]1[C@@]1(C)CCC34CC35CC[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 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile?
The InChIKey is QADPRWUQPMXRLB-JPLVDISTSA-N. The full InChI is InChI=1S/C37H56N2O5/c1-22-18-24(11-15-38)43-31-30(22)34(4)13-14-37-21-36(37)12-10-27(33(2,3)25(36)8-9-26(37)35(34,5)32(31)41)44-29-20-39(16-17-42-29)28(40)19-23-6-7-23/h22-27,29-32,41H,6-14,16-21H2,1-5H3/t22-,24?,25+,26?,27+,29+,30+,31?,32+,34-,35-,36?,37?/m1/s1.
What are the key properties of 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile?
2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile has a molecular weight of 608.86 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R,6R,11R,12S,16R,18S)-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]acetonitrile is sourced from PubChem (CID 163889263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).