CID 171096793

C24H39B3N4O2 — CID 171096793

IUPAC—
SMILES[B]C([B])([B])/C(N)=N/N(N)CC(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C
InChIInChI=1S/C24H39B3N4O2/c1-23-10-9-17-16-5-3-14(13-33-2)11-15(16)4-6-18(17)19(23)7-8-20(23)21(32)12-31(29)30-22(28)24(25,26)27/h14-20H,3-13,29H2,1-2H3,(H2,28,30)
InChIKeyPOEHLGRZBZAWQD-UHFFFAOYSA-N
MW448.04 g/mol
LogP2.11
Rot. Bonds7

About CID 171096793

CID 171096793 (PubChem CID 171096793) has the molecular formula C24H39B3N4O2 and a molecular weight of 448.04 g/mol.

Molecular Properties

Compound NameCID 171096793
PubChem CID171096793
Molecular FormulaC24H39B3N4O2
Molecular Weight448.04 g/mol
Exact Mass448.34
IUPAC Name—
SMILES[B]C([B])([B])/C(N)=N/N(N)CC(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C
InChIInChI=1S/C24H39B3N4O2/c1-23-10-9-17-16-5-3-14(13-33-2)11-15(16)4-6-18(17)19(23)7-8-20(23)21(32)12-31(29)30-22(28)24(25,26)27/h14-20H,3-13,29H2,1-2H3,(H2,28,30)
InChIKeyPOEHLGRZBZAWQD-UHFFFAOYSA-N
XLogP2.11
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 52.11
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 171096819
CID 171096819
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
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
(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
(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
2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-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 155106526
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-(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
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
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)-2-(methoxymethylamino)ethanone
CID 154649669
(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

Frequently Asked Questions

What is the IUPAC name of CID 171096793?
The IUPAC name of CID 171096793 (CID 171096793) is not available.
What is the SMILES notation for CID 171096793?
The canonical SMILES for CID 171096793 is [B]C([B])([B])/C(N)=N/N(N)CC(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C.
What is the InChIKey of CID 171096793?
The InChIKey is POEHLGRZBZAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39B3N4O2/c1-23-10-9-17-16-5-3-14(13-33-2)11-15(16)4-6-18(17)19(23)7-8-20(23)21(32)12-31(29)30-22(28)24(25,26)27/h14-20H,3-13,29H2,1-2H3,(H2,28,30).
What are the key properties of CID 171096793?
CID 171096793 has a molecular weight of 448.04 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171096793 is sourced from PubChem (CID 171096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).