CID 54517873

C20H30BO4 — CID 54517873

IUPAC—
SMILESCC12CC[B]C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
InChIInChI=1S/C20H30BO4/c1-18-7-8-21-10-12(18)3-4-13-14-5-6-20(25,16(24)11-22)19(14,2)9-15(23)17(13)18/h10,13-15,17,22-23,25H,3-9,11H2,1-2H3
InChIKeyJLCQOGQOVFOCGF-UHFFFAOYSA-N
MW345.27 g/mol
LogP1.90
Rot. Bonds2

About CID 54517873

CID 54517873 (PubChem CID 54517873) has the molecular formula C20H30BO4 and a molecular weight of 345.27 g/mol.

Molecular Properties

Compound NameCID 54517873
PubChem CID54517873
Molecular FormulaC20H30BO4
Molecular Weight345.27 g/mol
Exact Mass345.22
IUPAC Name—
SMILESCC12CC[B]C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
InChIInChI=1S/C20H30BO4/c1-18-7-8-21-10-12(18)3-4-13-14-5-6-20(25,16(24)11-22)19(14,2)9-15(23)17(13)18/h10,13-15,17,22-23,25H,3-9,11H2,1-2H3
InChIKeyJLCQOGQOVFOCGF-UHFFFAOYSA-N
XLogP1.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;guanidine
CID 70152290
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;2-hydroxypropanoic acid
CID 66881911
(8S,9S,10R,11S,13S,14S,17R)-1,1,2,2-tetradeuterio-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 91030610
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
1-amino-2-methylpropan-2-ol;copper;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174921190
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]phosphonic acid
CID 174978852

Frequently Asked Questions

What is the IUPAC name of CID 54517873?
The IUPAC name of CID 54517873 (CID 54517873) is not available.
What is the SMILES notation for CID 54517873?
The canonical SMILES for CID 54517873 is CC12CC[B]C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO.
What is the InChIKey of CID 54517873?
The InChIKey is JLCQOGQOVFOCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BO4/c1-18-7-8-21-10-12(18)3-4-13-14-5-6-20(25,16(24)11-22)19(14,2)9-15(23)17(13)18/h10,13-15,17,22-23,25H,3-9,11H2,1-2H3.
What are the key properties of CID 54517873?
CID 54517873 has a molecular weight of 345.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54517873 is sourced from PubChem (CID 54517873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).