(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C43H72N2O6 — CID 71290525

IUPAC(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CC7CCC6N7)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C43H72N2O6/c1-9-48-37(39(5,6)47)29-20-25(2)34-35(50-29)36(46)41(8)31-13-12-30-38(3,4)32(14-15-42(30)24-43(31,42)17-16-40(34,41)7)51-33-23-45(18-19-49-33)22-26-21-27-10-11-28(26)44-27/h25-37,44,46-47H,9-24H2,1-8H3/t25-,26?,27?,28?,29?,30+,31?,32+,33+,34+,35?,36+,37+,40-,41-,42-,43+/m1/s1
InChIKeyDIVCJIWLXZJXMO-ZWSIMCSNSA-N
MW713.06 g/mol
LogP6.16
Rot. Bonds8

About (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 71290525) has the molecular formula C43H72N2O6 and a molecular weight of 713.06 g/mol. Its IUPAC name is (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

Compound Name(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
PubChem CID71290525
Molecular FormulaC43H72N2O6
Molecular Weight713.06 g/mol
Exact Mass712.54
IUPAC Name(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CC7CCC6N7)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C43H72N2O6/c1-9-48-37(39(5,6)47)29-20-25(2)34-35(50-29)36(46)41(8)31-13-12-30-38(3,4)32(14-15-42(30)24-43(31,42)17-16-40(34,41)7)51-33-23-45(18-19-49-33)22-26-21-27-10-11-28(26)44-27/h25-37,44,46-47H,9-24H2,1-8H3/t25-,26?,27?,28?,29?,30+,31?,32+,33+,34+,35?,36+,37+,40-,41-,42-,43+/m1/s1
InChIKeyDIVCJIWLXZJXMO-ZWSIMCSNSA-N
XLogP6.16
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.06
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The IUPAC name of (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 71290525) is (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.
What is the SMILES notation for (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The canonical SMILES for (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CC7CCC6N7)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The InChIKey is DIVCJIWLXZJXMO-ZWSIMCSNSA-N. The full InChI is InChI=1S/C43H72N2O6/c1-9-48-37(39(5,6)47)29-20-25(2)34-35(50-29)36(46)41(8)31-13-12-30-38(3,4)32(14-15-42(30)24-43(31,42)17-16-40(34,41)7)51-33-23-45(18-19-49-33)22-26-21-27-10-11-28(26)44-27/h25-37,44,46-47H,9-24H2,1-8H3/t25-,26?,27?,28?,29?,30+,31?,32+,33+,34+,35?,36+,37+,40-,41-,42-,43+/m1/s1.
What are the key properties of (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 713.06 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 71290525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).