(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one

C38H50F3NO3S — CID 155520633

IUPAC(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(-c6ccc(C(F)(F)F)cc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C38H50F3NO3S/c1-32(2)15-9-16-37(8,45-32)23-14-17-35(6)28(23)24(43)18-27-34(5)20-26-30(33(3,4)29(34)25(44)19-36(27,35)7)42-31(46-26)21-10-12-22(13-11-21)38(39,40)41/h10-13,23-24,27-29,43H,9,14-20H2,1-8H3/t23-,24+,27+,28-,29-,34+,35+,36+,37+/m0/s1
InChIKeyBOLLTRBEOZRPJY-TVSRYUDCSA-N
MW657.88 g/mol
LogP9.42
Rot. Bonds2

About (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one

(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one (PubChem CID 155520633) has the molecular formula C38H50F3NO3S and a molecular weight of 657.88 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
PubChem CID155520633
Molecular FormulaC38H50F3NO3S
Molecular Weight657.88 g/mol
Exact Mass657.35
IUPAC Name(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(-c6ccc(C(F)(F)F)cc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C38H50F3NO3S/c1-32(2)15-9-16-37(8,45-32)23-14-17-35(6)28(23)24(43)18-27-34(5)20-26-30(33(3,4)29(34)25(44)19-36(27,35)7)42-31(46-26)21-10-12-22(13-11-21)38(39,40)41/h10-13,23-24,27-29,43H,9,14-20H2,1-8H3/t23-,24+,27+,28-,29-,34+,35+,36+,37+/m0/s1
InChIKeyBOLLTRBEOZRPJY-TVSRYUDCSA-N
XLogP9.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The IUPAC name of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one (CID 155520633) is (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(-c6ccc(C(F)(F)F)cc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The InChIKey is BOLLTRBEOZRPJY-TVSRYUDCSA-N. The full InChI is InChI=1S/C38H50F3NO3S/c1-32(2)15-9-16-37(8,45-32)23-14-17-35(6)28(23)24(43)18-27-34(5)20-26-30(33(3,4)29(34)25(44)19-36(27,35)7)42-31(46-26)21-10-12-22(13-11-21)38(39,40)41/h10-13,23-24,27-29,43H,9,14-20H2,1-8H3/t23-,24+,27+,28-,29-,34+,35+,36+,37+/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one has a molecular weight of 657.88 g/mol, XLogP of 9.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one is sourced from PubChem (CID 155520633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).