(1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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

C36H60FNO5 — CID 144551468

IUPAC(1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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
SMILESCC1CC([C@H](O)C(C)(C)O)OC2C[C@@]3(C)[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(CCF)CCO6)CCC56C[C@@]46CC[C@]3(C)C12
InChIInChI=1S/C36H60FNO5/c1-22-18-23(30(39)32(4,5)40)42-24-19-34(7)26-9-8-25-31(2,3)27(43-28-20-38(15-14-37)16-17-41-28)10-11-35(25)21-36(26,35)13-12-33(34,6)29(22)24/h22-30,39-40H,8-21H2,1-7H3/t22?,23?,24?,25?,26-,27-,28?,29?,30-,33+,34-,35?,36-/m0/s1
InChIKeyJQBDQGDCDJMUSR-RPYYDPDASA-N
MW605.88 g/mol
LogP5.97
Rot. Bonds6

About (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 144551468) has the molecular formula C36H60FNO5 and a molecular weight of 605.88 g/mol. Its IUPAC name is (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 CID144551468
Molecular FormulaC36H60FNO5
Molecular Weight605.88 g/mol
Exact Mass605.45
IUPAC Name(1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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
SMILESCC1CC([C@H](O)C(C)(C)O)OC2C[C@@]3(C)[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(CCF)CCO6)CCC56C[C@@]46CC[C@]3(C)C12
InChIInChI=1S/C36H60FNO5/c1-22-18-23(30(39)32(4,5)40)42-24-19-34(7)26-9-8-25-31(2,3)27(43-28-20-38(15-14-37)16-17-41-28)10-11-35(25)21-36(26,35)13-12-33(34,6)29(22)24/h22-30,39-40H,8-21H2,1-7H3/t22?,23?,24?,25?,26-,27-,28?,29?,30-,33+,34-,35?,36-/m0/s1
InChIKeyJQBDQGDCDJMUSR-RPYYDPDASA-N
XLogP5.97
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 144551468) is (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 CC1CC([C@H](O)C(C)(C)O)OC2C[C@@]3(C)[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(CCF)CCO6)CCC56C[C@@]46CC[C@]3(C)C12.
What is the InChIKey of (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 JQBDQGDCDJMUSR-RPYYDPDASA-N. The full InChI is InChI=1S/C36H60FNO5/c1-22-18-23(30(39)32(4,5)40)42-24-19-34(7)26-9-8-25-31(2,3)27(43-28-20-38(15-14-37)16-17-41-28)10-11-35(25)21-36(26,35)13-12-33(34,6)29(22)24/h22-30,39-40H,8-21H2,1-7H3/t22?,23?,24?,25?,26-,27-,28?,29?,30-,33+,34-,35?,36-/m0/s1.
What are the key properties of (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 605.88 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,4R,6R,12S,13S,18S)-18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-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 144551468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).