CID 169431402

C27H52B — CID 169431402

IUPAC—
SMILESC.CC(CC(C)(C)C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.[B].[H][2H]
InChIInChI=1S/C26H46.CH4.B.H2/c1-18(17-24(2,3)4)21-12-13-22-20-11-10-19-9-7-8-15-25(19,5)23(20)14-16-26(21,22)6;;;/h18-23H,7-17H2,1-6H3;1H4;;1H/i;;;1+1
InChIKeyMMORSSCBVCWRIM-SGNQUONSSA-N
MW388.53 g/mol
LogP8.61
Rot. Bonds2

About CID 169431402

CID 169431402 (PubChem CID 169431402) has the molecular formula C27H52B and a molecular weight of 388.53 g/mol.

Molecular Properties

Compound NameCID 169431402
PubChem CID169431402
Molecular FormulaC27H52B
Molecular Weight388.53 g/mol
Exact Mass388.42
IUPAC Name—
SMILESC.CC(CC(C)(C)C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.[B].[H][2H]
InChIInChI=1S/C26H46.CH4.B.H2/c1-18(17-24(2,3)4)21-12-13-22-20-11-10-19-9-7-8-15-25(19,5)23(20)14-16-26(21,22)6;;;/h18-23H,7-17H2,1-6H3;1H4;;1H/i;;;1+1
InChIKeyMMORSSCBVCWRIM-SGNQUONSSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 163460070
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 68522867
17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174290213
10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 137455564
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6857460
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423

Frequently Asked Questions

What is the IUPAC name of CID 169431402?
The IUPAC name of CID 169431402 (CID 169431402) is not available.
What is the SMILES notation for CID 169431402?
The canonical SMILES for CID 169431402 is C.CC(CC(C)(C)C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.[B].[H][2H].
What is the InChIKey of CID 169431402?
The InChIKey is MMORSSCBVCWRIM-SGNQUONSSA-N. The full InChI is InChI=1S/C26H46.CH4.B.H2/c1-18(17-24(2,3)4)21-12-13-22-20-11-10-19-9-7-8-15-25(19,5)23(20)14-16-26(21,22)6;;;/h18-23H,7-17H2,1-6H3;1H4;;1H/i;;;1+1.
What are the key properties of CID 169431402?
CID 169431402 has a molecular weight of 388.53 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169431402 is sourced from PubChem (CID 169431402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).