CID 171096819

C24H40B2N4O2 — CID 171096819

IUPAC—
SMILES[B]C([B])(C(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C)N(N)/N=C(/C)N
InChIInChI=1S/C24H40B2N4O2/c1-14(27)29-30(28)24(25,26)22(31)21-9-8-20-19-7-5-16-12-15(13-32-3)4-6-17(16)18(19)10-11-23(20,21)2/h15-21H,4-13,28H2,1-3H3,(H2,27,29)
InChIKeyJMHZCLSNUODKHH-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.55
Rot. Bonds6

About CID 171096819

CID 171096819 (PubChem CID 171096819) has the molecular formula C24H40B2N4O2 and a molecular weight of 438.23 g/mol.

Molecular Properties

Compound NameCID 171096819
PubChem CID171096819
Molecular FormulaC24H40B2N4O2
Molecular Weight438.23 g/mol
Exact Mass438.33
IUPAC Name—
SMILES[B]C([B])(C(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C)N(N)/N=C(/C)N
InChIInChI=1S/C24H40B2N4O2/c1-14(27)29-30(28)24(25,26)22(31)21-9-8-20-19-7-5-16-12-15(13-32-3)4-6-17(16)18(19)10-11-23(20,21)2/h15-21H,4-13,28H2,1-3H3,(H2,27,29)
InChIKeyJMHZCLSNUODKHH-UHFFFAOYSA-N
XLogP2.55
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 171096793
CID 171096793
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
(17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443127
N-(5-cyanopyrazin-2-yl)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909913
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163383778
1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2-(methoxymethyl)-5a-methyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone
CID 165371728
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
(Z)-2-amino-3-[amino-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371

Frequently Asked Questions

What is the IUPAC name of CID 171096819?
The IUPAC name of CID 171096819 (CID 171096819) is not available.
What is the SMILES notation for CID 171096819?
The canonical SMILES for CID 171096819 is [B]C([B])(C(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C)N(N)/N=C(/C)N.
What is the InChIKey of CID 171096819?
The InChIKey is JMHZCLSNUODKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40B2N4O2/c1-14(27)29-30(28)24(25,26)22(31)21-9-8-20-19-7-5-16-12-15(13-32-3)4-6-17(16)18(19)10-11-23(20,21)2/h15-21H,4-13,28H2,1-3H3,(H2,27,29).
What are the key properties of CID 171096819?
CID 171096819 has a molecular weight of 438.23 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171096819 is sourced from PubChem (CID 171096819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).