CID 162737067

C30H47BN2 — CID 162737067

IUPAC—
SMILES[B]C1(C(=C)Cn2ccnc2C)CCC2C3CCC4CC(CC(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C30H47BN2/c1-20(2)17-23-9-12-28(5)24(18-23)7-8-25-26(28)10-13-29(6)27(25)11-14-30(29,31)21(3)19-33-16-15-32-22(33)4/h15-16,20,23-27H,3,7-14,17-19H2,1-2,4-6H3
InChIKeyQSPCZJWKBSXHFB-UHFFFAOYSA-N
MW446.53 g/mol
LogP7.78
Rot. Bonds5

About CID 162737067

CID 162737067 (PubChem CID 162737067) has the molecular formula C30H47BN2 and a molecular weight of 446.53 g/mol.

Molecular Properties

Compound NameCID 162737067
PubChem CID162737067
Molecular FormulaC30H47BN2
Molecular Weight446.53 g/mol
Exact Mass446.38
IUPAC Name—
SMILES[B]C1(C(=C)Cn2ccnc2C)CCC2C3CCC4CC(CC(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C30H47BN2/c1-20(2)17-23-9-12-28(5)24(18-23)7-8-25-26(28)10-13-29(6)27(25)11-14-30(29,31)21(3)19-33-16-15-32-22(33)4/h15-16,20,23-27H,3,7-14,17-19H2,1-2,4-6H3
InChIKeyQSPCZJWKBSXHFB-UHFFFAOYSA-N
XLogP7.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 145065218
1-[2-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-2-carbaldehyde
CID 87843320
(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
CID 158276027
[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
CID 70072648
(3S,8R,10S,13R)-3-[(E)-6-[(3S,8R,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]phenanthren-3-yl]hex-3-enyl]-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 11969942
(3S,5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868106
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 171642880
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 22210462

Frequently Asked Questions

What is the IUPAC name of CID 162737067?
The IUPAC name of CID 162737067 (CID 162737067) is not available.
What is the SMILES notation for CID 162737067?
The canonical SMILES for CID 162737067 is [B]C1(C(=C)Cn2ccnc2C)CCC2C3CCC4CC(CC(C)C)CCC4(C)C3CCC21C.
What is the InChIKey of CID 162737067?
The InChIKey is QSPCZJWKBSXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BN2/c1-20(2)17-23-9-12-28(5)24(18-23)7-8-25-26(28)10-13-29(6)27(25)11-14-30(29,31)21(3)19-33-16-15-32-22(33)4/h15-16,20,23-27H,3,7-14,17-19H2,1-2,4-6H3.
What are the key properties of CID 162737067?
CID 162737067 has a molecular weight of 446.53 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162737067 is sourced from PubChem (CID 162737067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).