(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

C37H63NO8 — CID 58469773

IUPAC(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
SMILESCC1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](OC3CN(C(CO)CO)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H63NO8/c1-21-16-23(30(41)33(4,5)43)45-29-28(21)34(6)12-13-37-20-36(37)11-10-26(46-27-17-38(14-15-44-27)22(18-39)19-40)32(2,3)24(36)8-9-25(37)35(34,7)31(29)42/h21-31,39-43H,8-20H2,1-7H3/t21?,23-,24+,25+,26+,27?,28?,29+,30+,31+,34-,35-,36-,37+/m1/s1
InChIKeyYQBGBCGIKXLXTQ-WOVCZPPOSA-N
MW649.91 g/mol
LogP3.33
Rot. Bonds7

About (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (PubChem CID 58469773) has the molecular formula C37H63NO8 and a molecular weight of 649.91 g/mol. Its IUPAC name is (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
PubChem CID58469773
Molecular FormulaC37H63NO8
Molecular Weight649.91 g/mol
Exact Mass649.46
IUPAC Name(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
SMILESCC1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](OC3CN(C(CO)CO)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C37H63NO8/c1-21-16-23(30(41)33(4,5)43)45-29-28(21)34(6)12-13-37-20-36(37)11-10-26(46-27-17-38(14-15-44-27)22(18-39)19-40)32(2,3)24(36)8-9-25(37)35(34,7)31(29)42/h21-31,39-43H,8-20H2,1-7H3/t21?,23-,24+,25+,26+,27?,28?,29+,30+,31+,34-,35-,36-,37+/m1/s1
InChIKeyYQBGBCGIKXLXTQ-WOVCZPPOSA-N
XLogP3.33
TPSA132.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.91
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

2-[(2S)-2-[[(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]oxy]morpholin-4-yl]propane-1,3-diol
CID 71287702
2-[[8-(1,2-dihydroxy-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]oxy]-N,N-dimethylmorpholine-4-carboxamide
CID 77429253
1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 144551312
(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 123787800
[2-[[(6R,8S,11R,12S,16R)-8-(1,2-dihydroxy-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]oxy]morpholin-4-yl]-(oxan-4-yl)methanone
CID 163868047
1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-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]oxy]morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 58469566
1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 123183353
[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-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]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone
CID 58469289
(1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 144551542
(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]oxy]morpholin-4-yl]pyrrolidin-2-one
CID 71456032
tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]oxy]morpholine-4-carbonyl]azetidine-1-carboxylate
CID 76796167
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,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 160623217

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The IUPAC name of (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (CID 58469773) is (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is CC1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](OC3CN(C(CO)CO)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.
What is the InChIKey of (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The InChIKey is YQBGBCGIKXLXTQ-WOVCZPPOSA-N. The full InChI is InChI=1S/C37H63NO8/c1-21-16-23(30(41)33(4,5)43)45-29-28(21)34(6)12-13-37-20-36(37)11-10-26(46-27-17-38(14-15-44-27)22(18-39)19-40)32(2,3)24(36)8-9-25(37)35(34,7)31(29)42/h21-31,39-43H,8-20H2,1-7H3/t21?,23-,24+,25+,26+,27?,28?,29+,30+,31+,34-,35-,36-,37+/m1/s1.
What are the key properties of (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol has a molecular weight of 649.91 g/mol, XLogP of 3.33, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 58469773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).