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

C37H57NO7 — CID 71287459

IUPAC2-[(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
SMILESC[C@@H]1C[C@H](CC(=O)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H57NO7/c1-21-16-23(18-28(40)41)44-31-30(21)34(4)12-13-37-20-36(37)11-10-26(33(2,3)24(36)8-9-25(37)35(34,5)32(31)42)45-29-19-38(14-15-43-29)27(39)17-22-6-7-22/h21-26,29-32,42H,6-20H2,1-5H3,(H,40,41)/t21-,23-,24+,25+,26?,29?,30+,31+,32+,34-,35-,36-,37+/m1/s1
InChIKeyPCRPOGGSRHASBK-HOVLMMKPSA-N
MW627.86 g/mol
LogP5.64
Rot. Bonds6

About 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

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 (PubChem CID 71287459) has the molecular formula C37H57NO7 and a molecular weight of 627.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71287459
Molecular FormulaC37H57NO7
Molecular Weight627.86 g/mol
Exact Mass627.41
IUPAC Name2-[(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
SMILESC[C@@H]1C[C@H](CC(=O)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H57NO7/c1-21-16-23(18-28(40)41)44-31-30(21)34(4)12-13-37-20-36(37)11-10-26(33(2,3)24(36)8-9-25(37)35(34,5)32(31)42)45-29-19-38(14-15-43-29)27(39)17-22-6-7-22/h21-26,29-32,42H,6-20H2,1-5H3,(H,40,41)/t21-,23-,24+,25+,26?,29?,30+,31+,32+,34-,35-,36-,37+/m1/s1
InChIKeyPCRPOGGSRHASBK-HOVLMMKPSA-N
XLogP5.64
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.86
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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
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
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
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
[(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
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
1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-11-hydroxy-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 158414344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](CC(=O)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.
What is the InChIKey of 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?
The InChIKey is PCRPOGGSRHASBK-HOVLMMKPSA-N. The full InChI is InChI=1S/C37H57NO7/c1-21-16-23(18-28(40)41)44-31-30(21)34(4)12-13-37-20-36(37)11-10-26(33(2,3)24(36)8-9-25(37)35(34,5)32(31)42)45-29-19-38(14-15-43-29)27(39)17-22-6-7-22/h21-26,29-32,42H,6-20H2,1-5H3,(H,40,41)/t21-,23-,24+,25+,26?,29?,30+,31+,32+,34-,35-,36-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 627.86 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71287459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).