CID 168917690

C38H55B2F3N2O5S — CID 168917690

IUPAC—
SMILESCCCC1Cc2cc(OC(=O)N3CCC(N(C)C)CC3)c(OC)cc2C2CCC3(C)C(=O)CCC3C12.[B]C(F)(F)C([B])(F)CCCS(=O)C(=C)C
InChIInChI=1S/C30H44N2O4.C8H11B2F3OS/c1-6-7-19-16-20-17-26(36-29(34)32-14-11-21(12-15-32)31(3)4)25(35-5)18-23(20)22-10-13-30(2)24(28(19)22)8-9-27(30)33;1-6(2)15(14)5-3-4-7(9,11)8(10,12)13/h17-19,21-22,24,28H,6-16H2,1-5H3;1,3-5H2,2H3
InChIKeyDDHYGIPEWLJMMV-UHFFFAOYSA-N
MW730.55 g/mol
LogP7.32
Rot. Bonds11

About CID 168917690

CID 168917690 (PubChem CID 168917690) has the molecular formula C38H55B2F3N2O5S and a molecular weight of 730.55 g/mol.

Molecular Properties

Compound NameCID 168917690
PubChem CID168917690
Molecular FormulaC38H55B2F3N2O5S
Molecular Weight730.55 g/mol
Exact Mass730.40
IUPAC Name—
SMILESCCCC1Cc2cc(OC(=O)N3CCC(N(C)C)CC3)c(OC)cc2C2CCC3(C)C(=O)CCC3C12.[B]C(F)(F)C([B])(F)CCCS(=O)C(=C)C
InChIInChI=1S/C30H44N2O4.C8H11B2F3OS/c1-6-7-19-16-20-17-26(36-29(34)32-14-11-21(12-15-32)31(3)4)25(35-5)18-23(20)22-10-13-30(2)24(28(19)22)8-9-27(30)33;1-6(2)15(14)5-3-4-7(9,11)8(10,12)13/h17-19,21-22,24,28H,6-16H2,1-5H3;1,3-5H2,2H3
InChIKeyDDHYGIPEWLJMMV-UHFFFAOYSA-N
XLogP7.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.55
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(dimethylamino)piperidine-1-carboxylate
CID 176870734
[(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate
CID 176870718
[(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
CID 176870920
[7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 168917893
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-pyridin-4-ylpiperidine-1-carboxylate
CID 176870808
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 172551847
(7R,8R,9S,13S,14S)-7-(3-hydroxypropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90966509
7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 168918012
[(7R,8R,9S,13S,14S)-16-fluoro-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 176870712
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5-tetrafluorohexylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170265953
[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 176870702

Frequently Asked Questions

What is the IUPAC name of CID 168917690?
The IUPAC name of CID 168917690 (CID 168917690) is not available.
What is the SMILES notation for CID 168917690?
The canonical SMILES for CID 168917690 is CCCC1Cc2cc(OC(=O)N3CCC(N(C)C)CC3)c(OC)cc2C2CCC3(C)C(=O)CCC3C12.[B]C(F)(F)C([B])(F)CCCS(=O)C(=C)C.
What is the InChIKey of CID 168917690?
The InChIKey is DDHYGIPEWLJMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4.C8H11B2F3OS/c1-6-7-19-16-20-17-26(36-29(34)32-14-11-21(12-15-32)31(3)4)25(35-5)18-23(20)22-10-13-30(2)24(28(19)22)8-9-27(30)33;1-6(2)15(14)5-3-4-7(9,11)8(10,12)13/h17-19,21-22,24,28H,6-16H2,1-5H3;1,3-5H2,2H3.
What are the key properties of CID 168917690?
CID 168917690 has a molecular weight of 730.55 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168917690 is sourced from PubChem (CID 168917690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).