(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

C39H65NO7 — CID 58469049

IUPAC(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
SMILESCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H65NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9/h23-33,41H,10-22H2,1-9H3/t23-,25-,26+,27?,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyKCLMVISWMHCWIH-UJYIQNKDSA-N
MW659.95 g/mol
LogP5.68
Rot. Bonds7

About (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (PubChem CID 58469049) has the molecular formula C39H65NO7 and a molecular weight of 659.95 g/mol. Its IUPAC name is (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
PubChem CID58469049
Molecular FormulaC39H65NO7
Molecular Weight659.95 g/mol
Exact Mass659.48
IUPAC Name(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
SMILESCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H65NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9/h23-33,41H,10-22H2,1-9H3/t23-,25-,26+,27?,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyKCLMVISWMHCWIH-UJYIQNKDSA-N
XLogP5.68
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The IUPAC name of (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (CID 58469049) is (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.
What is the SMILES notation for (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The canonical SMILES for (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The InChIKey is KCLMVISWMHCWIH-UJYIQNKDSA-N. The full InChI is InChI=1S/C39H65NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9/h23-33,41H,10-22H2,1-9H3/t23-,25-,26+,27?,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1.
What are the key properties of (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol has a molecular weight of 659.95 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58469049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).