(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one

C38H62N2O7 — CID 71456032

About (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one

(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one (PubChem CID 71456032) has the molecular formula C38H62N2O7 and a molecular weight of 658.92 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one
• PubChem CID: 71456032
• Molecular Formula: C38H62N2O7
• Molecular Weight: 658.92 g/mol
• Exact Mass: 658.46
• IUPAC Name: (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one
• SMILES: C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN([C@H]6CCNC6=O)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C38H62N2O7/c1-21-18-23(30(41)34(4,5)44)46-29-28(21)35(6)13-14-38-20-37(38)12-10-26(33(2,3)24(37)8-9-25(38)36(35,7)31(29)42)47-27-19-40(16-17-45-27)22-11-15-39-32(22)43/h21-31,41-42,44H,8-20H2,1-7H3,(H,39,43)/t21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1
• InChIKey: ZLOCGZOWYAXIGX-KWFFAXSKSA-N
• XLogP: 3.86
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one (CID 71456032) is (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one is C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN([C@H]6CCNC6=O)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

What is the InChIKey of (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one?

The InChIKey is ZLOCGZOWYAXIGX-KWFFAXSKSA-N. The full InChI is InChI=1S/C38H62N2O7/c1-21-18-23(30(41)34(4,5)44)46-29-28(21)35(6)13-14-38-20-37(38)12-10-26(33(2,3)24(37)8-9-25(38)36(35,7)31(29)42)47-27-19-40(16-17-45-27)22-11-15-39-32(22)43/h21-31,41-42,44H,8-20H2,1-7H3,(H,39,43)/t21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1.

What are the key properties of (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one?

(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one has a molecular weight of 658.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 71456032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).