CID 168918152

C43H61B4FN2O4S — CID 168918152

IUPAC—
SMILESCCC(C)(C)CC.CCc1cc2c(cc1OC(=O)Nc1ccc(N3CCOCC3)cc1)CCC1C2CCC2(C)C(=O)CCC12.[B]C([B])(F)C([B])([B])CCCS
InChIInChI=1S/C31H38N2O4.C7H16.C5H7B4FS/c1-3-20-18-26-21(4-9-25-24(26)12-13-31(2)27(25)10-11-29(31)34)19-28(20)37-30(35)32-22-5-7-23(8-6-22)33-14-16-36-17-15-33;1-5-7(3,4)6-2;6-4(7,2-1-3-11)5(8,9)10/h5-8,18-19,24-25,27H,3-4,9-17H2,1-2H3,(H,32,35);5-6H2,1-4H3;11H,1-3H2
InChIKeyFKQWEMHBNDQSFP-UHFFFAOYSA-N
MW764.28 g/mol
LogP9.06
Rot. Bonds10

About CID 168918152

CID 168918152 (PubChem CID 168918152) has the molecular formula C43H61B4FN2O4S and a molecular weight of 764.28 g/mol.

Molecular Properties

Compound NameCID 168918152
PubChem CID168918152
Molecular FormulaC43H61B4FN2O4S
Molecular Weight764.28 g/mol
Exact Mass764.47
IUPAC Name—
SMILESCCC(C)(C)CC.CCc1cc2c(cc1OC(=O)Nc1ccc(N3CCOCC3)cc1)CCC1C2CCC2(C)C(=O)CCC12.[B]C([B])(F)C([B])([B])CCCS
InChIInChI=1S/C31H38N2O4.C7H16.C5H7B4FS/c1-3-20-18-26-21(4-9-25-24(26)12-13-31(2)27(25)10-11-29(31)34)19-28(20)37-30(35)32-22-5-7-23(8-6-22)33-14-16-36-17-15-33;1-5-7(3,4)6-2;6-4(7,2-1-3-11)5(8,9)10/h5-8,18-19,24-25,27H,3-4,9-17H2,1-2H3,(H,32,35);5-6H2,1-4H3;11H,1-3H2
InChIKeyFKQWEMHBNDQSFP-UHFFFAOYSA-N
XLogP9.06
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.28
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250343
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile
CID 145409815
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
CID 168918122
CID 168918122
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142116576
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate
CID 130416598

Frequently Asked Questions

What is the IUPAC name of CID 168918152?
The IUPAC name of CID 168918152 (CID 168918152) is not available.
What is the SMILES notation for CID 168918152?
The canonical SMILES for CID 168918152 is CCC(C)(C)CC.CCc1cc2c(cc1OC(=O)Nc1ccc(N3CCOCC3)cc1)CCC1C2CCC2(C)C(=O)CCC12.[B]C([B])(F)C([B])([B])CCCS.
What is the InChIKey of CID 168918152?
The InChIKey is FKQWEMHBNDQSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4.C7H16.C5H7B4FS/c1-3-20-18-26-21(4-9-25-24(26)12-13-31(2)27(25)10-11-29(31)34)19-28(20)37-30(35)32-22-5-7-23(8-6-22)33-14-16-36-17-15-33;1-5-7(3,4)6-2;6-4(7,2-1-3-11)5(8,9)10/h5-8,18-19,24-25,27H,3-4,9-17H2,1-2H3,(H,32,35);5-6H2,1-4H3;11H,1-3H2.
What are the key properties of CID 168918152?
CID 168918152 has a molecular weight of 764.28 g/mol, XLogP of 9.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918152 is sourced from PubChem (CID 168918152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).