(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol

C35H59NO6 — CID 144551371

IUPAC(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol
SMILESC[C@@H]1C23CC[C@H](OC4CN(C5COC5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](O)C(C)(C)O)C4CC[C@]123
InChIInChI=1S/C35H59NO6/c1-21-34-13-11-23-24(7-6-8-29(38)33(4,5)39)27(37)17-25(23)26(34)9-10-28-32(2,3)30(12-14-35(21,28)34)42-31-18-36(15-16-41-31)22-19-40-20-22/h21-31,37-39H,6-20H2,1-5H3/t21-,23?,24+,25?,26-,27+,28?,29-,30-,31?,34-,35?/m0/s1
InChIKeyIRIUZJXFXYDNAA-SBEQRNGWSA-N
MW589.86 g/mol
LogP4.61
Rot. Bonds8

About (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol

(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol (PubChem CID 144551371) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol.

Molecular Properties

Compound Name(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol
PubChem CID144551371
Molecular FormulaC35H59NO6
Molecular Weight589.86 g/mol
Exact Mass589.43
IUPAC Name(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol
SMILESC[C@@H]1C23CC[C@H](OC4CN(C5COC5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](O)C(C)(C)O)C4CC[C@]123
InChIInChI=1S/C35H59NO6/c1-21-34-13-11-23-24(7-6-8-29(38)33(4,5)39)27(37)17-25(23)26(34)9-10-28-32(2,3)30(12-14-35(21,28)34)42-31-18-36(15-16-41-31)22-19-40-20-22/h21-31,37-39H,6-20H2,1-5H3/t21-,23?,24+,25?,26-,27+,28?,29-,30-,31?,34-,35?/m0/s1
InChIKeyIRIUZJXFXYDNAA-SBEQRNGWSA-N
XLogP4.61
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.86
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol with MolForge

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Related Compounds

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
6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
CID 144759751
(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
(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
8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 123799118
(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
CID 144551329
ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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-yl]oxy]acetate
CID 58469345
(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
1-ethoxy-1-[18-[4-[(1-ethylazetidin-3-yl)methyl]morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550652
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,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-methylpropyl] acetate
CID 71287474
(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
(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 (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol?
The IUPAC name of (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol (CID 144551371) is (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol.
What is the SMILES notation for (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol?
The canonical SMILES for (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol is C[C@@H]1C23CC[C@H](OC4CN(C5COC5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](O)C(C)(C)O)C4CC[C@]123.
What is the InChIKey of (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol?
The InChIKey is IRIUZJXFXYDNAA-SBEQRNGWSA-N. The full InChI is InChI=1S/C35H59NO6/c1-21-34-13-11-23-24(7-6-8-29(38)33(4,5)39)27(37)17-25(23)26(34)9-10-28-32(2,3)30(12-14-35(21,28)34)42-31-18-36(15-16-41-31)22-19-40-20-22/h21-31,37-39H,6-20H2,1-5H3/t21-,23?,24+,25?,26-,27+,28?,29-,30-,31?,34-,35?/m0/s1.
What are the key properties of (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol?
(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol has a molecular weight of 589.86 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol is sourced from PubChem (CID 144551371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).