[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate

C37H62N2O6 — CID 58469041

IUPAC[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate
SMILESCC(C)[C@@H](OC(=O)N(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(O[C@H]5CNCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C37H62N2O6/c1-21(2)29(45-32(41)39(8)9)23-18-22(3)28-30(43-23)31(40)35(7)25-11-10-24-33(4,5)26(44-27-19-38-16-17-42-27)12-13-36(24)20-37(25,36)15-14-34(28,35)6/h21-31,38,40H,10-20H2,1-9H3/t22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,34-,35-,36-,37?/m1/s1
InChIKeyBRMYFTGVUZBASD-GNLXPAOISA-N
MW630.91 g/mol
LogP5.85
Rot. Bonds5

About [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate

[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate (PubChem CID 58469041) has the molecular formula C37H62N2O6 and a molecular weight of 630.91 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate
PubChem CID58469041
Molecular FormulaC37H62N2O6
Molecular Weight630.91 g/mol
Exact Mass630.46
IUPAC Name[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate
SMILESCC(C)[C@@H](OC(=O)N(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(O[C@H]5CNCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C37H62N2O6/c1-21(2)29(45-32(41)39(8)9)23-18-22(3)28-30(43-23)31(40)35(7)25-11-10-24-33(4,5)26(44-27-19-38-16-17-42-27)12-13-36(24)20-37(25,36)15-14-34(28,35)6/h21-31,38,40H,10-20H2,1-9H3/t22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,34-,35-,36-,37?/m1/s1
InChIKeyBRMYFTGVUZBASD-GNLXPAOISA-N
XLogP5.85
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate 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,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,N-dimethylcarbamate?
The IUPAC name of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate (CID 58469041) is [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate.
What is the SMILES notation for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate?
The canonical SMILES for [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate is CC(C)[C@@H](OC(=O)N(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(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,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,N-dimethylcarbamate?
The InChIKey is BRMYFTGVUZBASD-GNLXPAOISA-N. The full InChI is InChI=1S/C37H62N2O6/c1-21(2)29(45-32(41)39(8)9)23-18-22(3)28-30(43-23)31(40)35(7)25-11-10-24-33(4,5)26(44-27-19-38-16-17-42-27)12-13-36(24)20-37(25,36)15-14-34(28,35)6/h21-31,38,40H,10-20H2,1-9H3/t22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,34-,35-,36-,37?/m1/s1.
What are the key properties of [(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate?
[(1R)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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,N-dimethylcarbamate has a molecular weight of 630.91 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 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,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,N-dimethylcarbamate is sourced from PubChem (CID 58469041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).