[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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

C38H55NO7 — CID 58469408

IUPAC[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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
SMILESCC(=O)O[C@@H](C1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C38H55NO7/c1-21-18-24(31(34(5,6)43)44-22(2)40)45-29-28(21)35(7)15-16-38-20-37(38)14-13-27(46-32(42)23-10-9-17-39-19-23)33(3,4)25(37)11-12-26(38)36(35,8)30(29)41/h9-10,17,19,21,24-31,41,43H,11-16,18,20H2,1-8H3/t21-,24?,25+,26?,27+,28+,29+,30+,31+,35-,36-,37?,38+/m1/s1
InChIKeyOFRLKKGMKRUBRN-JSOACVIZSA-N
MW637.86 g/mol
LogP6.12
Rot. Bonds5

About [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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

[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 (PubChem CID 58469408) has the molecular formula C38H55NO7 and a molecular weight of 637.86 g/mol. Its IUPAC name is [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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.

Molecular Properties

Compound Name[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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
PubChem CID58469408
Molecular FormulaC38H55NO7
Molecular Weight637.86 g/mol
Exact Mass637.40
IUPAC Name[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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
SMILESCC(=O)O[C@@H](C1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C38H55NO7/c1-21-18-24(31(34(5,6)43)44-22(2)40)45-29-28(21)35(7)15-16-38-20-37(38)14-13-27(46-32(42)23-10-9-17-39-19-23)33(3,4)25(37)11-12-26(38)36(35,8)30(29)41/h9-10,17,19,21,24-31,41,43H,11-16,18,20H2,1-8H3/t21-,24?,25+,26?,27+,28+,29+,30+,31+,35-,36-,37?,38+/m1/s1
InChIKeyOFRLKKGMKRUBRN-JSOACVIZSA-N
XLogP6.12
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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?
The IUPAC name of [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 58469408) is [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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.
What is the SMILES notation for [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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?
The canonical SMILES for [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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?
The InChIKey is OFRLKKGMKRUBRN-JSOACVIZSA-N. The full InChI is InChI=1S/C38H55NO7/c1-21-18-24(31(34(5,6)43)44-22(2)40)45-29-28(21)35(7)15-16-38-20-37(38)14-13-27(46-32(42)23-10-9-17-39-19-23)33(3,4)25(37)11-12-26(38)36(35,8)30(29)41/h9-10,17,19,21,24-31,41,43H,11-16,18,20H2,1-8H3/t21-,24?,25+,26?,27+,28+,29+,30+,31+,35-,36-,37?,38+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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?
[(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 has a molecular weight of 637.86 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,10S,11R,12S,16R,18S)-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 is sourced from PubChem (CID 58469408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).