(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol

C40H74N2O6 — CID 144551224

IUPAC(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol
SMILESCC.CC.CC12CC[C@@]34CC35CC[C@H](OC3CN(C6COC6)CCO3)C(C)(C)C5CCC4C1CC1OC([C@H](N)C(C)(C)O)CCC12.CO
InChIInChI=1S/C35H58N2O5.2C2H6.CH4O/c1-31(2)27-9-7-22-24-16-26-23(6-8-25(41-26)30(36)32(3,4)38)33(24,5)12-13-34(22)20-35(27,34)11-10-28(31)42-29-17-37(14-15-40-29)21-18-39-19-21;3*1-2/h21-30,38H,6-20,36H2,1-5H3;2*1-2H3;2H,1H3/t22?,23?,24?,25?,26?,27?,28-,29?,30-,33?,34-,35?;;;/m0.../s1
InChIKeyPONGPNHTZWJXCR-LBFCOCSWSA-N
MW679.04 g/mol
LogP6.39
Rot. Bonds5

About (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol

(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol (PubChem CID 144551224) has the molecular formula C40H74N2O6 and a molecular weight of 679.04 g/mol. Its IUPAC name is (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol.

Molecular Properties

Compound Name(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol
PubChem CID144551224
Molecular FormulaC40H74N2O6
Molecular Weight679.04 g/mol
Exact Mass678.55
IUPAC Name(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol
SMILESCC.CC.CC12CC[C@@]34CC35CC[C@H](OC3CN(C6COC6)CCO3)C(C)(C)C5CCC4C1CC1OC([C@H](N)C(C)(C)O)CCC12.CO
InChIInChI=1S/C35H58N2O5.2C2H6.CH4O/c1-31(2)27-9-7-22-24-16-26-23(6-8-25(41-26)30(36)32(3,4)38)33(24,5)12-13-34(22)20-35(27,34)11-10-28(31)42-29-17-37(14-15-40-29)21-18-39-19-21;3*1-2/h21-30,38H,6-20,36H2,1-5H3;2*1-2H3;2H,1H3/t22?,23?,24?,25?,26?,27?,28-,29?,30-,33?,34-,35?;;;/m0.../s1
InChIKeyPONGPNHTZWJXCR-LBFCOCSWSA-N
XLogP6.39
TPSA106.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol with MolForge

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Related Compounds

(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol
CID 144551558
1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane
CID 144550721
1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550573
[(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551056
[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551059
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697
[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550629
[(1S)-1-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611
1-ethoxy-1-[(1S,18S)-18-[4-[[1-(2-methoxyethyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol;molecular hydrogen
CID 144550751
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane
CID 144551737

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol?
The IUPAC name of (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol (CID 144551224) is (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol.
What is the SMILES notation for (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol?
The canonical SMILES for (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol is CC.CC.CC12CC[C@@]34CC35CC[C@H](OC3CN(C6COC6)CCO3)C(C)(C)C5CCC4C1CC1OC([C@H](N)C(C)(C)O)CCC12.CO.
What is the InChIKey of (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol?
The InChIKey is PONGPNHTZWJXCR-LBFCOCSWSA-N. The full InChI is InChI=1S/C35H58N2O5.2C2H6.CH4O/c1-31(2)27-9-7-22-24-16-26-23(6-8-25(41-26)30(36)32(3,4)38)33(24,5)12-13-34(22)20-35(27,34)11-10-28(31)42-29-17-37(14-15-40-29)21-18-39-19-21;3*1-2/h21-30,38H,6-20,36H2,1-5H3;2*1-2H3;2H,1H3/t22?,23?,24?,25?,26?,27?,28-,29?,30-,33?,34-,35?;;;/m0.../s1.
What are the key properties of (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol?
(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol has a molecular weight of 679.04 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol is sourced from PubChem (CID 144551224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).