CID 156742680

C39H59BF4NO4PS — CID 156742680

IUPAC—
SMILESCC12CCC3c4ccc(OC(=O)N5CCC6(CCOCC6)CC5)cc4CCC3C1CCC2O.[B]C(F)(F)C(F)(F)CCCSP(C)C(C)(C)CC
InChIInChI=1S/C28H39NO4.C11H20BF4PS/c1-27-9-8-22-21-5-3-20(18-19(21)2-4-23(22)24(27)6-7-25(27)30)33-26(31)29-14-10-28(11-15-29)12-16-32-17-13-28;1-5-9(2,3)17(4)18-8-6-7-10(13,14)11(12,15)16/h3,5,18,22-25,30H,2,4,6-17H2,1H3;5-8H2,1-4H3
InChIKeyNHTUUAWUMKEEJD-UHFFFAOYSA-N
MW755.75 g/mol
LogP10.41
Rot. Bonds9

About CID 156742680

CID 156742680 (PubChem CID 156742680) has the molecular formula C39H59BF4NO4PS and a molecular weight of 755.75 g/mol.

Molecular Properties

Compound NameCID 156742680
PubChem CID156742680
Molecular FormulaC39H59BF4NO4PS
Molecular Weight755.75 g/mol
Exact Mass755.39
IUPAC Name—
SMILESCC12CCC3c4ccc(OC(=O)N5CCC6(CCOCC6)CC5)cc4CCC3C1CCC2O.[B]C(F)(F)C(F)(F)CCCSP(C)C(C)(C)CC
InChIInChI=1S/C28H39NO4.C11H20BF4PS/c1-27-9-8-22-21-5-3-20(18-19(21)2-4-23(22)24(27)6-7-25(27)30)33-26(31)29-14-10-28(11-15-29)12-16-32-17-13-28;1-5-9(2,3)17(4)18-8-6-7-10(13,14)11(12,15)16/h3,5,18,22-25,30H,2,4,6-17H2,1H3;5-8H2,1-4H3
InChIKeyNHTUUAWUMKEEJD-UHFFFAOYSA-N
XLogP10.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.75
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 168917713
CID 168917713
[(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
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
CID 168918242
CID 168918242
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 58587675
ethane;(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 153367199
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592

Frequently Asked Questions

What is the IUPAC name of CID 156742680?
The IUPAC name of CID 156742680 (CID 156742680) is not available.
What is the SMILES notation for CID 156742680?
The canonical SMILES for CID 156742680 is CC12CCC3c4ccc(OC(=O)N5CCC6(CCOCC6)CC5)cc4CCC3C1CCC2O.[B]C(F)(F)C(F)(F)CCCSP(C)C(C)(C)CC.
What is the InChIKey of CID 156742680?
The InChIKey is NHTUUAWUMKEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4.C11H20BF4PS/c1-27-9-8-22-21-5-3-20(18-19(21)2-4-23(22)24(27)6-7-25(27)30)33-26(31)29-14-10-28(11-15-29)12-16-32-17-13-28;1-5-9(2,3)17(4)18-8-6-7-10(13,14)11(12,15)16/h3,5,18,22-25,30H,2,4,6-17H2,1H3;5-8H2,1-4H3.
What are the key properties of CID 156742680?
CID 156742680 has a molecular weight of 755.75 g/mol, XLogP of 10.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156742680 is sourced from PubChem (CID 156742680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).