[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate

C38H66N2O7 — CID 89436284

IUPAC[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate
SMILESCNC(=O)O[C@H](C(C)C)C(CC[C@@H](C)[C@@]1(C)CCC23C[C@@]24CC[C@H](OC(=O)N2CCOCC2)C(C)(C)C4CCC3[C@]1(C)[C@H](C)O)OC
InChIInChI=1S/C38H66N2O7/c1-24(2)31(47-32(42)39-9)27(44-10)12-11-25(3)35(7)17-18-38-23-37(38)16-15-30(46-33(43)40-19-21-45-22-20-40)34(5,6)28(37)13-14-29(38)36(35,8)26(4)41/h24-31,41H,11-23H2,1-10H3,(H,39,42)/t25-,26+,27?,28?,29?,30+,31-,35-,36+,37-,38?/m1/s1
InChIKeyBRQJAFZHTVTEKY-JRJYKGPFSA-N
MW662.95 g/mol
LogP7.05
Rot. Bonds10

About [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate

[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate (PubChem CID 89436284) has the molecular formula C38H66N2O7 and a molecular weight of 662.95 g/mol. Its IUPAC name is [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate
PubChem CID89436284
Molecular FormulaC38H66N2O7
Molecular Weight662.95 g/mol
Exact Mass662.49
IUPAC Name[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate
SMILESCNC(=O)O[C@H](C(C)C)C(CC[C@@H](C)[C@@]1(C)CCC23C[C@@]24CC[C@H](OC(=O)N2CCOCC2)C(C)(C)C4CCC3[C@]1(C)[C@H](C)O)OC
InChIInChI=1S/C38H66N2O7/c1-24(2)31(47-32(42)39-9)27(44-10)12-11-25(3)35(7)17-18-38-23-37(38)16-15-30(46-33(43)40-19-21-45-22-20-40)34(5,6)28(37)13-14-29(38)36(35,8)26(4)41/h24-31,41H,11-23H2,1-10H3,(H,39,42)/t25-,26+,27?,28?,29?,30+,31-,35-,36+,37-,38?/m1/s1
InChIKeyBRQJAFZHTVTEKY-JRJYKGPFSA-N
XLogP7.05
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate?
The IUPAC name of [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate (CID 89436284) is [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate.
What is the SMILES notation for [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate is CNC(=O)O[C@H](C(C)C)C(CC[C@@H](C)[C@@]1(C)CCC23C[C@@]24CC[C@H](OC(=O)N2CCOCC2)C(C)(C)C4CCC3[C@]1(C)[C@H](C)O)OC.
What is the InChIKey of [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate?
The InChIKey is BRQJAFZHTVTEKY-JRJYKGPFSA-N. The full InChI is InChI=1S/C38H66N2O7/c1-24(2)31(47-32(42)39-9)27(44-10)12-11-25(3)35(7)17-18-38-23-37(38)16-15-30(46-33(43)40-19-21-45-22-20-40)34(5,6)28(37)13-14-29(38)36(35,8)26(4)41/h24-31,41H,11-23H2,1-10H3,(H,39,42)/t25-,26+,27?,28?,29?,30+,31-,35-,36+,37-,38?/m1/s1.
What are the key properties of [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate?
[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate has a molecular weight of 662.95 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate is sourced from PubChem (CID 89436284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).