[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate

C37H61NO7 — CID 71287692

IUPAC[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate
SMILESCCO[C@@H]([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](OC(=O)[C@@H]5CNCCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C37H61NO7/c1-9-42-30(33(5,6)41)22-18-21(2)27-28(44-22)29(39)35(8)25-11-10-24-32(3,4)26(45-31(40)23-19-38-16-17-43-23)12-13-36(24)20-37(25,36)15-14-34(27,35)7/h21-30,38-39,41H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,34-,35-,36?,37+/m1/s1
InChIKeyNCWUKSDJBQPRKT-KVRMLWEFSA-N
MW631.89 g/mol
LogP4.88
Rot. Bonds6

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate (PubChem CID 71287692) has the molecular formula C37H61NO7 and a molecular weight of 631.89 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate
PubChem CID71287692
Molecular FormulaC37H61NO7
Molecular Weight631.89 g/mol
Exact Mass631.44
IUPAC Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate
SMILESCCO[C@@H]([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](OC(=O)[C@@H]5CNCCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C37H61NO7/c1-9-42-30(33(5,6)41)22-18-21(2)27-28(44-22)29(39)35(8)25-11-10-24-32(3,4)26(45-31(40)23-19-38-16-17-43-23)12-13-36(24)20-37(25,36)15-14-34(27,35)7/h21-30,38-39,41H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,34-,35-,36?,37+/m1/s1
InChIKeyNCWUKSDJBQPRKT-KVRMLWEFSA-N
XLogP4.88
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.89
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate?
The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate (CID 71287692) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate.
What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate?
The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate is CCO[C@@H]([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](OC(=O)[C@@H]5CNCCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate?
The InChIKey is NCWUKSDJBQPRKT-KVRMLWEFSA-N. The full InChI is InChI=1S/C37H61NO7/c1-9-42-30(33(5,6)41)22-18-21(2)27-28(44-22)29(39)35(8)25-11-10-24-32(3,4)26(45-31(40)23-19-38-16-17-43-23)12-13-36(24)20-37(25,36)15-14-34(27,35)7/h21-30,38-39,41H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,34-,35-,36?,37+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate?
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate has a molecular weight of 631.89 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2S)-morpholine-2-carboxylate is sourced from PubChem (CID 71287692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).