[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate

C36H60N2O6 — CID 58469101

IUPAC[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](C(C)C)[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](O[C@H]5CNCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C36H60N2O6/c1-20(2)28(44-31(40)37-8)22-17-21(3)27-29(42-22)30(39)34(7)24-10-9-23-32(4,5)25(43-26-18-38-15-16-41-26)11-12-35(23)19-36(24,35)14-13-33(27,34)6/h20-30,38-39H,9-19H2,1-8H3,(H,37,40)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,33-,34-,35-,36?/m1/s1
InChIKeyOROSZCCUMJYWBT-JSFGHFIZSA-N
MW616.88 g/mol
LogP5.51
Rot. Bonds5

About [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate

[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate (PubChem CID 58469101) has the molecular formula C36H60N2O6 and a molecular weight of 616.88 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
PubChem CID58469101
Molecular FormulaC36H60N2O6
Molecular Weight616.88 g/mol
Exact Mass616.45
IUPAC Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](C(C)C)[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](O[C@H]5CNCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C36H60N2O6/c1-20(2)28(44-31(40)37-8)22-17-21(3)27-29(42-22)30(39)34(7)24-10-9-23-32(4,5)25(43-26-18-38-15-16-41-26)11-12-35(23)19-36(24,35)14-13-33(27,34)6/h20-30,38-39H,9-19H2,1-8H3,(H,37,40)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,33-,34-,35-,36?/m1/s1
InChIKeyOROSZCCUMJYWBT-JSFGHFIZSA-N
XLogP5.51
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The IUPAC name of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate (CID 58469101) is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate.
What is the SMILES notation for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The canonical SMILES for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate is CNC(=O)O[C@H](C(C)C)[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](O[C@H]5CNCCO5)CC[C@@]45CC35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The InChIKey is OROSZCCUMJYWBT-JSFGHFIZSA-N. The full InChI is InChI=1S/C36H60N2O6/c1-20(2)28(44-31(40)37-8)22-17-21(3)27-29(42-22)30(39)34(7)24-10-9-23-32(4,5)25(43-26-18-38-15-16-41-26)11-12-35(23)19-36(24,35)14-13-33(27,34)6/h20-30,38-39H,9-19H2,1-8H3,(H,37,40)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,33-,34-,35-,36?/m1/s1.
What are the key properties of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate has a molecular weight of 616.88 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 58469101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).