[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate

C39H57NO7 — CID 90667848

IUPAC[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
SMILESCC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H57NO7/c1-22-19-25(33(35(5,6)44)45-23(2)41)46-31-30(22)36(7)16-17-39-21-38(39)15-14-28(47-29(42)20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)32(31)43/h9-11,18,22,25-28,30-33,43-44H,12-17,19-21H2,1-8H3/t22-,25+,26+,27+,28+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyWMZKMBXOMHJTIC-XQZSZKTESA-N
MW651.89 g/mol
LogP6.05
Rot. Bonds6

About [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate

[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate (PubChem CID 90667848) has the molecular formula C39H57NO7 and a molecular weight of 651.89 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
PubChem CID90667848
Molecular FormulaC39H57NO7
Molecular Weight651.89 g/mol
Exact Mass651.41
IUPAC Name[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
SMILESCC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H57NO7/c1-22-19-25(33(35(5,6)44)45-23(2)41)46-31-30(22)36(7)16-17-39-21-38(39)15-14-28(47-29(42)20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)32(31)43/h9-11,18,22,25-28,30-33,43-44H,12-17,19-21H2,1-8H3/t22-,25+,26+,27+,28+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyWMZKMBXOMHJTIC-XQZSZKTESA-N
XLogP6.05
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 155518439
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-2-carboxylate
CID 90667845
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 90667846
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-4-carboxylate
CID 90667847
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-(pyridin-2-ylmethylcarbamoyloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 90667862
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate
CID 45273823
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-4-pyridin-2-ylbuta-1,3-dien-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164612773
[(5R,6R,11R,12S,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
CID 68221053
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
CID 123199228
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
CID 123525623
[3-[2-[2-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-9-hydroxy-8a-methanidyl-4,4b-dimethylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,1'-cyclopropane]-8-yl]ethyl]-2,2-dimethylcyclohexyl] 2-pyridin-2-ylacetate
CID 123890564
[(1S,18S)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
CID 144247934

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?
The IUPAC name of [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate (CID 90667848) is [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate.
What is the SMILES notation for [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?
The canonical SMILES for [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate is CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?
The InChIKey is WMZKMBXOMHJTIC-XQZSZKTESA-N. The full InChI is InChI=1S/C39H57NO7/c1-22-19-25(33(35(5,6)44)45-23(2)41)46-31-30(22)36(7)16-17-39-21-38(39)15-14-28(47-29(42)20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)32(31)43/h9-11,18,22,25-28,30-33,43-44H,12-17,19-21H2,1-8H3/t22-,25+,26+,27+,28+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate has a molecular weight of 651.89 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 90667848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).