[(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

C39H58N2O7 — CID 90667862

IUPAC[(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
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)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H58N2O7/c1-22-19-25(32(35(5,6)45)46-23(2)42)47-30-29(22)36(7)16-17-39-21-38(39)15-14-28(48-33(44)41-20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)31(30)43/h9-11,18,22,25-32,43,45H,12-17,19-21H2,1-8H3,(H,41,44)/t22-,25+,26+,27+,28+,29+,30+,31+,32+,36-,37-,38-,39+/m1/s1
InChIKeyWJDXJOKVLJQAJJ-RMPZTWHBSA-N
MW666.90 g/mol
LogP6.19
Rot. Bonds6

About [(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

[(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 (PubChem CID 90667862) has the molecular formula C39H58N2O7 and a molecular weight of 666.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90667862
Molecular FormulaC39H58N2O7
Molecular Weight666.90 g/mol
Exact Mass666.42
IUPAC Name[(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
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)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H58N2O7/c1-22-19-25(32(35(5,6)45)46-23(2)42)47-30-29(22)36(7)16-17-39-21-38(39)15-14-28(48-33(44)41-20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)31(30)43/h9-11,18,22,25-32,43,45H,12-17,19-21H2,1-8H3,(H,41,44)/t22-,25+,26+,27+,28+,29+,30+,31+,32+,36-,37-,38-,39+/m1/s1
InChIKeyWJDXJOKVLJQAJJ-RMPZTWHBSA-N
XLogP6.19
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is WJDXJOKVLJQAJJ-RMPZTWHBSA-N. The full InChI is InChI=1S/C39H58N2O7/c1-22-19-25(32(35(5,6)45)46-23(2)42)47-30-29(22)36(7)16-17-39-21-38(39)15-14-28(48-33(44)41-20-24-11-9-10-18-40-24)34(3,4)26(38)12-13-27(39)37(36,8)31(30)43/h9-11,18,22,25-32,43,45H,12-17,19-21H2,1-8H3,(H,41,44)/t22-,25+,26+,27+,28+,29+,30+,31+,32+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 666.90 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90667862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).